4-methylpyrimidine-2-carboxylic acid

• ChemBase ID: 287602
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: Cc1ccnc(n1)C(=O)O
• Canonical SMILES: Cc1ccnc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-3-7-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: WBSSDROYPVWGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933738-87-5
• MDL Number: MFCD10700219
• PubChem SID: 180673133
• PubChem CID: 28950340

CALCULATED PROPERTIES

• Acid pKa: -0.78715575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4975975
• LogD (pH = 7.4): -3.0616484
• Log P: -0.99330586
• Molar Refractivity: 34.2309 cm^3
• Polarizability: 12.723736 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%