5-Methylorotic acid
Basic information
- CAS
3993-73-5- Standard SMILES
Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O- InChIKey
UQBMFARVSOQVQE-UHFFFAOYSA-N- Molecular formula
- C6H6N2O4
- Average molar mass
- 170.12 g/mol
- Monoisotopic mass
- 170.03275668
Names & identifiers
- Preferred name
- 5-Methylorotic acid
- IUPAC
- 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
- English name
- 5-Methylorotic acid
- Molecular formula
- C6H6N2O4
- Molecular weight
- 170.12
Names & synonyms
5-Methylorotic acid3993-73-5Methylorotic acid6-Thyminecarboxylic acidOrotic acid, 5-methyl-4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-2,6-dioxo-EINECS 223-640-42,6-Dihydroxy-5-methyl-4-pyrimidinecarboxylic acid2,6-Dihydroxy-5-methyl-4-carboxy pyrimidineNSC 52390NSC 98530X622X6K3B8
Show more names
2,6-dihydroxy-5-methyl-4-carboxypyrimidine1,2,3,6-Tetrahydro-5-methyl-2,6-dioxopyrimi2,6-dihydroxy-5-methyl-4-pyrimidinecarboxylicaci2,6-dihydroxy-5-methyl-4-pyrimidinecarboxylicacid5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid5-methyl-2,6-dioxo-3H-pyrimidine-4-carboxylic acid
NSC-52390NSC-98530NSC-6672444-Pyrimidinecarboxylic acid, 2,6-dihydroxy-5-methyl-DTXSID30632571,2,3,6-tetrahydro-5-methyl-2,6-dioxo-4-pyrimidinecarboxylic acidRefChem:537296DTXCID5039694
Database identifiers
- CAS
3993-73-5- PubChem CID
- 77612
- DTXSID
DTXSID3063257- UNII
- X622X6K3B8
- EC Number
- 223-640-4
- Nikkaji
- J85.909E
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 327 °C · 327 °C
- Density
- 1.505 · 1.505±0.06 g/cm3(Predicted)
- pka
- 2.54 · 2.54±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 622 X6K3B8 · X622X6K3B8
- EPA Substance Registry System
- 4 · 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-2,6-dioxo- (3993-73-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-2,6-dioxo-: INACTIVE
Suppliers
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Related reactions
1 records
Compound notes
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