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Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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1

Spiramycin I-d3, TRC

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CAS 1355452-20-8
Molecular Weight (g/mol) 846.07
InChI Formula InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25?,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1/i7D3
Chemical Name or Material Spiramycin I-d3
SMILES [2H]C([2H])([2H])N(C)[C@H]1CCC(O[C@H]2\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)[C@@H](CC=O)C[C@H]2C)O[C@@H]1C
Synonym 9-O-[(2R,5S,6R)-5-(Dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]leucomycin V-d3,Foromacidin A-d3,Spiramycin A-d3
Recommended Storage -20°C
IUPAC Name 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]tetrahydropyran-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Molecular Formula C43 D3 H71 N2 O14
Formula Weight 845.5328
2

Neo Spiramycin I-d3, TRC

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Molecular Weight (g/mol) 701.9
InChI Formula InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/b11-10+,14-12+/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1/i5D3
Chemical Name or Material Neo Spiramycin I-d3
SMILES O=C1O[C@H](C)C/C=C/C=C/[C@H](OC2CC[C@H](N(C)C([2H])([2H])[2H])[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]3[C@H](O)[C@@H](N(C)C)C(O)[C@@H](C)O3)[C@@H](OC)[C@H](O)C1
Synonym 4A-O-De(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]leucomycin V-d3
Recommended Storage -20°C
Molecular Formula C36H59D3N2O11
3

Endosulfan-I-1,1,5,5-d4, CDN

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Percent Purity 97 atom % D, min 98% Chemical Purity
CAS 203645-57-2
Molecular Weight (g/mol) 410.95
InChI Formula InChI=1 S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4 H,1-2H2/t3-,4+,7-,8+,19+/i1D2,2D2
Chemical Name or Material alpha-Endosulfan D4
SMILES [2 H]C1([2 H])O[S@@](=O)OC([2 H])([2 H])[C@@H]2 [C@H]1 [C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
Synonym 6,9-Methano-2,4,3-benzodioxathiepin-1,5-d2, 6,7,8,9,10,10-hexachloro-1,5,5 A,6,9,9 A-hexahydro-1,5-d2-, 3-oxide, (3α,5 Aβ,6α,9α,9 Aβ)- (9 CI)
Recommended Storage Room Temperature
IUPAC Name alpha-Endosulfan D4
Molecular Formula C9 2H4 H2 Cl6 O3 S
Formula Weight 407.842 g/mol
4

Dibenzo[a,i]pyrene-d14, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 158776-07-9
Molecular Weight (g/mol) 316.454
InChI Formula InChI=1 S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14 H/i1D,2 D,3 D,4 D,5 D,6 D,7 D,8 D,9 D,10 D,11 D,12 D,13 D,14 D
Chemical Name or Material Dibenzo[a,i]pyrene-d14
SMILES [2 H]c1c([2 H])c([2 H])c2c(c1[2 H])c([2 H])c3c([2 H])c([2 H])c4c([2 H])c5c([2 H])c([2 H])c([2 H])c([2 H])c5c6c([2 H])c([2 H])c2c3c46
Synonym Benzo[rst]pentaphene-d14 (9 CI),Dibenzo[a,i]pyrene-d14,Dibenzo[a,i]pyrene D14
Recommended Storage Room Temperature
Molecular Formula C24 D14
Formula Weight 316.197 g/mol
5

Coproporphyrin lll-d8 (contains up to 5% Coproporphyrin I), TRC

Molecular Formula: C36H30D8N4O8 Molecular Weight (g/mol): 662.76 IUPAC Name: 2,2-dideuterio-3-[7,12,17-tris(2-carboxy-2,2-dideuterioethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid SMILES: CC1=C(/C=C2N=C(/C=C(C(CC([2H])([2H])C(O)=O)=C/3C)\NC3=C/C(C(CC([2H])([2H])C(O)=O)=C/4C)=NC4=C/5)C(C)=C\2CC([2H])([2H])C(O)=O)NC5=C1CC([2H])([2H])C(O)=O

Molecular Weight (g/mol) 662.76
SMILES CC1=C(/C=C2N=C(/C=C(C(CC([2H])([2H])C(O)=O)=C/3C)\NC3=C/C(C(CC([2H])([2H])C(O)=O)=C/4C)=NC4=C/5)C(C)=C\2CC([2H])([2H])C(O)=O)NC5=C1CC([2H])([2H])C(O)=O
IUPAC Name 2,2-dideuterio-3-[7,12,17-tris(2-carboxy-2,2-dideuterioethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
Molecular Formula C36H30D8N4O8
6

Benzo[g,h,i]perylene-d12, CDN

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7

4,17-Dioxabicyclo[12.3.2]nonadecane-18-O-tert-butyldimethylsilyl Spiramycin I-d3, TRC

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Molecular Weight (g/mol) 960.33
InChI Formula InChI=1S/C49H88N2O14Si/c1-15-16-24-66(13,14)65-40-26-34-25-29(2)36(61-39-23-22-35(50(8)9)31(4)58-39)21-19-17-18-20-30(3)57-38(52)27-37(62-40)46(56-12)45(34)64-48-43(53)42(51(10)11)44(32(5)60-48)63-41-28-49(7,55)47(54)33(6)59-41/h17-19,21,29-37,39-48,53-55H,15-16,20,22-28H2,1-14H3/b18-17+,21-19+/t29-,30-,31?,32?,33-,34-,35+,36+,37-,39+,40?,41+,42?,43?,44-,45+,46+,47+,48+,49?/m1/s1/i8D3
Chemical Name or Material 4,17-Dioxabicyclo[12.3.2]nonadecane-18-O-tert-butyldimethylsilyl Spiramycin I-d3
SMILES [2H]C([2H])([2H])N(C)[C@H]1CC[C@H](O[C@H]2\C=C\C=C\C[C@@H](C)OC(=O)C[C@H]3OC(C[C@@H](C[C@H]2C)[C@H](O[C@@H]4OC(C)[C@@H](O[C@H]5CC(C)(O)[C@@H](O)[C@@H](C)O5)C(C4O)N(C)C)[C@H]3OC)O[Si](C)(C)CCCC)OC1C
Synonym [9(2R,5S,6R)]-18-Deoxo-3-deoxy-9-O-[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-18-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,18-epoxy-leucomycin V
Recommended Storage -20°C
IUPAC Name (1R,3R,4R,5E,7E,10R,14R,18S,19S)-16-[butyl(dimethyl)silyl]oxy-18-[(2S,5S)-5-[(2S,5S,6R)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-methoxy-3,10-dimethyl-4-[(2R,5S)-6-methyl-5-[methyl(trideuteriomethyl)amino]tetrahydropyran-2-yl]oxy-11,15-dioxabicyclo[12.3.2]nonadeca-5,7-dien-12-one
Molecular Formula C49D3H85N2O14Si
Formula Weight 959.6193
8

Methyl-d3-triphenylphosphonium Iodide, CDN

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9
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Iodomethane-d3, for NMR, 99+ atom % D

CAS: 865-50-9 Molecular Formula: CH3I Molecular Weight (g/mol): 144.96 MDL Number: MFCD00001074 InChI Key: INQOMBQAUSQDDS-FIBGUPNXSA-N Synonym: iodomethane-d3,iodo 2h3 methane,trideuterio iodo methane,iodo 2 h? methane,methyl-d3 iodide,trideuteromethyl iodide,iodomethane-12c,d3,methyl-12c,d3 iodide,iodoethane-d5 ethyliodid-d5,methyl iodide d3 stored over copper PubChem CID: 2723978 IUPAC Name: trideuterio(iodo)methane SMILES: [2H]C([2H])([2H])I

PubChem CID 2723978
CAS 865-50-9
Molecular Weight (g/mol) 144.96
MDL Number MFCD00001074
SMILES [2H]C([2H])([2H])I
Synonym iodomethane-d3,iodo 2h3 methane,trideuterio iodo methane,iodo 2 h? methane,methyl-d3 iodide,trideuteromethyl iodide,iodomethane-12c,d3,methyl-12c,d3 iodide,iodoethane-d5 ethyliodid-d5,methyl iodide d3 stored over copper
IUPAC Name trideuterio(iodo)methane
InChI Key INQOMBQAUSQDDS-FIBGUPNXSA-N
Molecular Formula CH3I
10

(Methyl)tri-4-tolylphosphonium Iodide-d3, TRC

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Molecular Weight (g/mol) 449.323
InChI Formula InChI=1S/C22H24P.HI/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;/h5-16H,1-4H3;1H/q+1;/p-1/i4D3;
Chemical Name or Material (Methyl)tri-4-tolylphosphonium Iodide-d3
SMILES [I-].[2H]C([2H])([2H])[P+](c1ccc(C)cc1)(c2ccc(C)cc2)c3ccc(C)cc3
Synonym (Methyl)tris(4-methylphenyl)phosphonium Iodide-d3,(Methyl)tris(p-tolyl)phosphonium Iodide-d3
IUPAC Name tris(4-methylphenyl)-(trideuteriomethyl)phosphanium;iodide
Molecular Formula C22 D3 H21 P . I
Formula Weight 449.085
11

(Methyl)tri-4-tolylphosphonium Iodide-d3,13C, TRC

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Molecular Weight (g/mol) 450.315
InChI Formula InChI=1S/C22H24P.HI/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;/h5-16H,1-4H3;1H/q+1;/p-1/i4+1D3;
Chemical Name or Material (Methyl)tri-4-tolylphosphonium Iodide-d3,13C
SMILES [I-].[2H][13C]([2H])([2H])[P+](c1ccc(C)cc1)(c2ccc(C)cc2)c3ccc(C)cc3
Synonym (Methyl)tris(4-methylphenyl)phosphonium Iodide-d3,13C,(Methyl)tris(p-tolyl)phosphonium Iodide-d3,13C
IUPAC Name tris(4-methylphenyl)-(trideuterio(113C)methyl)phosphanium;iodide
Molecular Formula 13C C21 D3 H21 P . I
Formula Weight 450.088
12

Sulfachloropyrazine 13C6 (phenyl 13C6) 100 μg/mL in Acetonitrile, Dr. Ehrenstorfer

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13

Sodium borodeuteride, 99% (Isotopic)

CAS: 15681-89-7 Molecular Formula: BH4Na Molecular Weight (g/mol): 37.83 MDL Number: MFCD00003519 InChI Key: YOQDYZUWIQVZSF-UHFFFAOYSA-N Synonym: sodium borodeuteride,sodium tetradeuterioboron,sodium borohydride-d4,sodium 2h4 tetrahydroborate 1-,sulfatase,borate 1-, tetrahydro-d4-, sodium,nabd4,sodium 2h4 boranuide,deuterated sodium borohydride PubChem CID: 23673181 IUPAC Name: sodium boranuide SMILES: [BH4-].[Na+]

PubChem CID 23673181
CAS 15681-89-7
Molecular Weight (g/mol) 37.83
MDL Number MFCD00003519
SMILES [BH4-].[Na+]
Synonym sodium borodeuteride,sodium tetradeuterioboron,sodium borohydride-d4,sodium 2h4 tetrahydroborate 1-,sulfatase,borate 1-, tetrahydro-d4-, sodium,nabd4,sodium 2h4 boranuide,deuterated sodium borohydride
IUPAC Name sodium boranuide
InChI Key YOQDYZUWIQVZSF-UHFFFAOYSA-N
Molecular Formula BH4Na
14

Cypermethrin-d9 (3-phenoxyphenyl-d9) (mixture of isomers), CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 425.3526
InChI Formula InChI=1 S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20 H,1-2H3/i3D,4 D,5 D,6 D,7 D,8 D,9 D,10 D,11 D
Chemical Name or Material Cypermethrin-D9 (3-phenoxyphenyl-D9)
SMILES [2 H]c1c([2 H])c([2 H])c(Oc2c([2 H])c([2 H])c([2 H])c(C(OC(=O)C3C(C=C(Cl)Cl)C3(C)C)C#N)c2[2 H])c([2 H])c1[2 H]
Synonym Cypermethrin-d9 (3-phenoxyphenyl-d9) (mixture of isomers),Cypermethrin-D9 (3-phenoxyphenyl-D9),3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano[3-(phenoxy-2,3,4,5,6-d5)phenyl-2,4,5,6-d4]methyl ester,Cyano[3-(phenoxy-2,3,4,5,6-d5)phenyl-2,4,5,6-d4]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
Recommended Storage -20°C
IUPAC Name [cyano-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Molecular Formula C22 D9 H10 Cl2 N O3
Formula Weight 424.1307 g/mol
15

SIL SVOC Mixture 539 200 μg/mL in Acetone, Dr. Ehrenstorfer

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