6-Methoxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
Basic information
- CAS
15584-03-9- Standard SMILES
COc1cc(C(=O)O)nc(SC)n1- InChIKey
GYVNDEWERGAJHW-UHFFFAOYSA-N- Molecular formula
- C7H8N2O3S
- Average molar mass
- 200.22 g/mol
- Monoisotopic mass
- 200.0255633
Names & identifiers
- Preferred name
- 6-Methoxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
- IUPAC
- 6-methoxy-2-methylsulfanylpyrimidine-4-carboxylic acid
- English name
- 6-methoxy-2-methylsulfanyl-pyrimidine-4-carboxylic acid
- Molecular formula
- C7H8N2O3S
- Molecular weight
- 200.21
Names & synonyms
15584-03-96-Methoxy-2-(methylthio)pyrimidine-4-carboxylic acid6-methoxy-2-methylsulfanylpyrimidine-4-carboxylic acidNSC478006-methoxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid6-METHOXY-2-METHYLSULFANYL-PYRIMIDINE-4-CARBOXYLIC ACIDDTXSID50286812NSC-478004-Pyrimidinecarboxylic acid, 6-methoxy-2-(methylthio)-
Database identifiers
- CAS
15584-03-9- PubChem CID
- 240907
- DTXSID
DTXSID50286812
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 233 · 233-234 °C(Solv: ethanol (64-17-5))
- Boiling point
- 411 · 411.0±25.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 2.54 · 2.54±0.10(Predicted)
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Compound notes
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