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Barbituric Acid

Barbituric acid is the parent compound of barbiturate drugs; an organic acid based on a pyrimidine heterocyclic skeleton. The compound can be used in the Knoevenagel condensation reaction to synthesize a variety of central nervous system depressant drugs.
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Barbituric acid, 99+%

CAS: 67-52-7 Molecular Formula: C4H4N2O3 Molecular Weight (g/mol): 128.09 MDL Number: MFCD00006666 InChI Key: HNYOPLTXPVRDBG-UHFFFAOYSA-N Synonym: barbituric acid,malonylurea,2,4,6 1h,3h,5h-pyrimidinetrione,6-hydroxyuracil,pyrimidinetrione,2,4,6-trihydroxypyrimidine,2,4,6-pyrimidinetrione,pyrimidine-2,4,6 1h,3h,5h-trione,barbiturate,malonylharnstoff PubChem CID: 6211 ChEBI: CHEBI:16294 IUPAC Name: 1,3-diazinane-2,4,6-trione SMILES: O=C1CC(=O)NC(=O)N1

PubChem CID 6211
CAS 67-52-7
Molecular Weight (g/mol) 128.09
ChEBI CHEBI:16294
MDL Number MFCD00006666
SMILES O=C1CC(=O)NC(=O)N1
Synonym barbituric acid,malonylurea,2,4,6 1h,3h,5h-pyrimidinetrione,6-hydroxyuracil,pyrimidinetrione,2,4,6-trihydroxypyrimidine,2,4,6-pyrimidinetrione,pyrimidine-2,4,6 1h,3h,5h-trione,barbiturate,malonylharnstoff
IUPAC Name 1,3-diazinane-2,4,6-trione
InChI Key HNYOPLTXPVRDBG-UHFFFAOYSA-N
Molecular Formula C4H4N2O3
2

1,3-Dimethylbarbituric acid, 99% (dry wt.), water <6%

CAS: 769-42-6 Molecular Formula: C6H8N2O3 Molecular Weight (g/mol): 156.141 MDL Number: MFCD00006675 InChI Key: VVSASNKOFCZVES-UHFFFAOYSA-N Synonym: 1,3-dimethylbarbituric acid,n,n'-dimethylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 1,3-dimethyl,1,3-dimethylbarbituricacid,barbituric acid, 1,3-dimethyl,1,3-dimethylpyrimidine-2,4,6 1h,3h,5h-trione,1,3-dimethyl barbituric acid,1,3-dimethyl-2,4,6 1h,3h,5h-pyrimidinetrione,1,3-dimethyl-2,4,6 1h,3h,5h pyrimidinetrione,1,3-dimethyl-1,3,5-trihydropyrimidine-2,4,6-trione PubChem CID: 69860 IUPAC Name: 1,3-dimethyl-1,3-diazinane-2,4,6-trione SMILES: CN1C(=O)CC(=O)N(C1=O)C

EDGE
PubChem CID 69860
CAS 769-42-6
Molecular Weight (g/mol) 156.141
MDL Number MFCD00006675
SMILES CN1C(=O)CC(=O)N(C1=O)C
Synonym 1,3-dimethylbarbituric acid,n,n'-dimethylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 1,3-dimethyl,1,3-dimethylbarbituricacid,barbituric acid, 1,3-dimethyl,1,3-dimethylpyrimidine-2,4,6 1h,3h,5h-trione,1,3-dimethyl barbituric acid,1,3-dimethyl-2,4,6 1h,3h,5h-pyrimidinetrione,1,3-dimethyl-2,4,6 1h,3h,5h pyrimidinetrione,1,3-dimethyl-1,3,5-trihydropyrimidine-2,4,6-trione
IUPAC Name 1,3-dimethyl-1,3-diazinane-2,4,6-trione
InChI Key VVSASNKOFCZVES-UHFFFAOYSA-N
Molecular Formula C6H8N2O3
3

(1R)-endo-(+)-Fenchyl alcohol, 96%

CAS: 2217-02-9 MDL Number: MFCD00003760

CAS 2217-02-9
MDL Number MFCD00003760
4

Murexide

CAS: 3051-09-0 Molecular Formula: C8H3N5O6-2 Molecular Weight (g/mol): 265.141 MDL Number: MFCD00012777 InChI Key: MUMMBXDKKJEASE-UHFFFAOYSA-L Synonym: murexide,ammonium purpurate acid,6-oxo-5-2,4,6-trioxo-1,3-diazinan-5-ylidene amino-1h-pyrimidine-2,4-diolate,5-hexahydro-2,4,6-trioxo-5-pyrimidinyl imino-2,4,6 1h,3h,5h-pyrimidinetrione ammonium salt,6-oxidanylidene-5-2,4,6-tris oxidanylidene-1,3-diazinan-5-ylidene amino-1h-pyrimidine-2,4-diolate PubChem CID: 51381221 IUPAC Name: 6-oxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidine-2,4-diolate SMILES: C1(=C(N=C(NC1=O)[O-])[O-])N=C2C(=O)NC(=O)NC2=O

EDGE
PubChem CID 51381221
CAS 3051-09-0
Molecular Weight (g/mol) 265.141
MDL Number MFCD00012777
SMILES C1(=C(N=C(NC1=O)[O-])[O-])N=C2C(=O)NC(=O)NC2=O
Synonym murexide,ammonium purpurate acid,6-oxo-5-2,4,6-trioxo-1,3-diazinan-5-ylidene amino-1h-pyrimidine-2,4-diolate,5-hexahydro-2,4,6-trioxo-5-pyrimidinyl imino-2,4,6 1h,3h,5h-pyrimidinetrione ammonium salt,6-oxidanylidene-5-2,4,6-tris oxidanylidene-1,3-diazinan-5-ylidene amino-1h-pyrimidine-2,4-diolate
IUPAC Name 6-oxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidine-2,4-diolate
InChI Key MUMMBXDKKJEASE-UHFFFAOYSA-L
Molecular Formula C8H3N5O6-2
5

Alloxan monohydrate, 98%

CAS: 3237-50-1 Molecular Formula: C4H4N2O5 Molecular Weight (g/mol): 160.085 MDL Number: MFCD00149399 InChI Key: ZIIHZVKHFWOENY-UHFFFAOYSA-N Synonym: barbituric acid, 5,5-dihydroxy,2,4,6 1h,3h,5h-pyrimidinetrione, 5,5-dihydroxy,unii-o2aap9f8b6,5,5-dihydroxybarbituric acid,ccris 5957,mesoxalylurea monohydrate,2,4,5,6 1h,3h-pyrimidinetetrone hydrate,5,5-dihydroxyperhydropyrimidinetrione,5,5-dihydroxy-2,4,6 1h,3h,5h-pyrimidinetrione,o2aap9f8b6 PubChem CID: 312231 IUPAC Name: 5,5-dihydroxy-1,3-diazinane-2,4,6-trione SMILES: C1(=O)C(C(=O)NC(=O)N1)(O)O

PubChem CID 312231
CAS 3237-50-1
Molecular Weight (g/mol) 160.085
MDL Number MFCD00149399
SMILES C1(=O)C(C(=O)NC(=O)N1)(O)O
Synonym barbituric acid, 5,5-dihydroxy,2,4,6 1h,3h,5h-pyrimidinetrione, 5,5-dihydroxy,unii-o2aap9f8b6,5,5-dihydroxybarbituric acid,ccris 5957,mesoxalylurea monohydrate,2,4,5,6 1h,3h-pyrimidinetetrone hydrate,5,5-dihydroxyperhydropyrimidinetrione,5,5-dihydroxy-2,4,6 1h,3h,5h-pyrimidinetrione,o2aap9f8b6
IUPAC Name 5,5-dihydroxy-1,3-diazinane-2,4,6-trione
InChI Key ZIIHZVKHFWOENY-UHFFFAOYSA-N
Molecular Formula C4H4N2O5
6

Alloxan monohydrate, 98%

CAS: 3237-50-1 Molecular Formula: C4H4N2O5 MDL Number: MFCD00149399 InChI Key: ZIIHZVKHFWOENY-UHFFFAOYSA-N

CAS 3237-50-1
MDL Number MFCD00149399
InChI Key ZIIHZVKHFWOENY-UHFFFAOYSA-N
Molecular Formula C4H4N2O5
8

1-Benzyl-5-phenylbarbituric acid, 98+%

CAS: 72846-00-5 Molecular Formula: C17H14N2O3 Molecular Weight (g/mol): 294.31 MDL Number: MFCD00082750 InChI Key: KCWWCWMGJOWTMY-UHFFFAOYNA-N Synonym: 1-benzyl-5-phenylbarbituric acid,1-benzyl-5-phenylpyrimidine-2,4,6 1h,3h,5h-trione,benzyl-5-phenylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-phenyl-1-phenylmethyl,1-phenylmethyl-5-phenyl-barbituric acid,5-phenyl-1-benzyl-1,3,5-trihydropyrimidine-2,4,6-trione,acmc-1bb85,1-benzyl-5-phenylbarbiturate,1-benzyl-5-phenylbarbituricacid,1-benzyl-5-phenylbarbituric acid 5g PubChem CID: 166340 IUPAC Name: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione SMILES: O=C1NC(=O)N(CC2=CC=CC=C2)C(=O)C1C1=CC=CC=C1

PubChem CID 166340
CAS 72846-00-5
Molecular Weight (g/mol) 294.31
MDL Number MFCD00082750
SMILES O=C1NC(=O)N(CC2=CC=CC=C2)C(=O)C1C1=CC=CC=C1
Synonym 1-benzyl-5-phenylbarbituric acid,1-benzyl-5-phenylpyrimidine-2,4,6 1h,3h,5h-trione,benzyl-5-phenylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-phenyl-1-phenylmethyl,1-phenylmethyl-5-phenyl-barbituric acid,5-phenyl-1-benzyl-1,3,5-trihydropyrimidine-2,4,6-trione,acmc-1bb85,1-benzyl-5-phenylbarbiturate,1-benzyl-5-phenylbarbituricacid,1-benzyl-5-phenylbarbituric acid 5g
IUPAC Name 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
InChI Key KCWWCWMGJOWTMY-UHFFFAOYNA-N
Molecular Formula C17H14N2O3
10

Isopropylbarbituric acid, 97%, Thermo Scientific™

CAS: 7391-69-7 Molecular Formula: C7H10N2O3 Molecular Weight (g/mol): 170.168 InChI Key: GFPIGNBQTXNNAG-UHFFFAOYSA-N Synonym: 5-isopropylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-isopropylpyrimidine-2,4,6 1h,3h,5h-trione,5-isopropyl barbituric acid,barbituric acid, 5-isopropyl,barbituric acid, 5-ipr,2,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-1-methylethyl pyrimidine-2,4,6 1h,3h,5h-trione PubChem CID: 81874 IUPAC Name: 5-propan-2-yl-1,3-diazinane-2,4,6-trione SMILES: CC(C)C1C(=O)NC(=O)NC1=O

PubChem CID 81874
CAS 7391-69-7
Molecular Weight (g/mol) 170.168
SMILES CC(C)C1C(=O)NC(=O)NC1=O
Synonym 5-isopropylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-isopropylpyrimidine-2,4,6 1h,3h,5h-trione,5-isopropyl barbituric acid,barbituric acid, 5-isopropyl,barbituric acid, 5-ipr,2,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-1-methylethyl pyrimidine-2,4,6 1h,3h,5h-trione
IUPAC Name 5-propan-2-yl-1,3-diazinane-2,4,6-trione
InChI Key GFPIGNBQTXNNAG-UHFFFAOYSA-N
Molecular Formula C7H10N2O3
11

5-Isopropylbarbituric acid, 98%, Thermo Scientific™

CAS: 7391-69-7 Molecular Formula: C7H10N2O3 Molecular Weight (g/mol): 170.168 MDL Number: MFCD00051832 InChI Key: GFPIGNBQTXNNAG-UHFFFAOYSA-N Synonym: 5-isopropylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-isopropylpyrimidine-2,4,6 1h,3h,5h-trione,5-isopropyl barbituric acid,barbituric acid, 5-isopropyl,barbituric acid, 5-ipr,2,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-1-methylethyl pyrimidine-2,4,6 1h,3h,5h-trione PubChem CID: 81874 IUPAC Name: 5-propan-2-yl-1,3-diazinane-2,4,6-trione SMILES: CC(C)C1C(=O)NC(=O)NC1=O

PubChem CID 81874
CAS 7391-69-7
Molecular Weight (g/mol) 170.168
MDL Number MFCD00051832
SMILES CC(C)C1C(=O)NC(=O)NC1=O
Synonym 5-isopropylbarbituric acid,2,4,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-isopropylpyrimidine-2,4,6 1h,3h,5h-trione,5-isopropyl barbituric acid,barbituric acid, 5-isopropyl,barbituric acid, 5-ipr,2,6 1h,3h,5h-pyrimidinetrione, 5-1-methylethyl,5-1-methylethyl pyrimidine-2,4,6 1h,3h,5h-trione
IUPAC Name 5-propan-2-yl-1,3-diazinane-2,4,6-trione
InChI Key GFPIGNBQTXNNAG-UHFFFAOYSA-N
Molecular Formula C7H10N2O3