methyl 4-hydroxy-2-methylpyrimidine-5-carboxylate

• ChemBase ID: 61201
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(nc(nc1)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C7H8N2O3/c1-4-8-3-5(6(10)9-4)7(11)12-2/h3H,1-2H3,(H,8,9,10)
• InChIKey: BDSFRMOXNBWRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
• Synonyms: Methyl 4-hydroxy-2-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD14702953
• PubChem SID: 162026942
• PubChem CID: 3755043

CALCULATED PROPERTIES

• Acid pKa: 13.17499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6071142
• LogD (pH = 7.4): 1.6071159
• Log P: 1.6071166
• Molar Refractivity: 41.6664 cm^3
• Polarizability: 15.446053 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false