2-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 24823
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1c(C(=O)O)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-7-3-2-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: CDBDBWCUGHXFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-methyl-4-pyrimidinecarboxylic acid; 2-Methylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 13627-49-1
• MDL Number: MFCD09834807
• PubChem SID: 160988130
• PubChem CID: 18676097

CALCULATED PROPERTIES

• Acid pKa: 3.579293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4583206
• LogD (pH = 7.4): -2.8961194
• Log P: 0.5139387
• Molar Refractivity: 34.2309 cm^3
• Polarizability: 12.719945 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.819

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%