6-hydroxy-2-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 18597
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(nc(nc(c1)O)C)C(=O)O
• Canonical SMILES: Oc1nc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-7-4(6(10)11)2-5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: JCAQKHMWADMPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-methylpyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxy-2-methyl-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 34415-10-6
• MDL Number: MFCD08144706
• PubChem SID: 160981904
• PubChem CID: 94455

CALCULATED PROPERTIES

• Acid pKa: 3.717843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2043194
• LogD (pH = 7.4): -2.578866
• Log P: 0.86086327
• Molar Refractivity: 36.5253 cm^3
• Polarizability: 13.405809 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false