4-methyl-2-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 34364
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H10N2O2/c1-8-10(12(15)16)7-13-11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)
• InChIKey: ZPXPNKCBUXSJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-phenylpyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-2-phenylpyrimidine-5-carboxylic acid; 4-methyl-2-phenyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 103249-79-2
• MDL Number: MFCD02682018
• PubChem SID: 160997671
• PubChem CID: 239975

CALCULATED PROPERTIES

• Acid pKa: 3.6674764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3312042
• LogD (pH = 7.4): -1.1876903
• Log P: 2.170893
• Molar Refractivity: 69.9811 cm^3
• Polarizability: 22.90619 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-248°C
• Hydrophobicity(logP): 2.081

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%