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

• ChemBase ID: 71839
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(nc(ncc1C(=O)O)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H10N2O2/c1-8-13-7-10(12(15)16)11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)
• InChIKey: XKJAQESOTNACHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127958-10-5
• MDL Number: MFCD02682072
• PubChem SID: 162037199
• PubChem CID: 2776510

CALCULATED PROPERTIES

• Acid pKa: 3.8407254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48287052
• LogD (pH = 7.4): -1.1156386
• Log P: 2.170893
• Molar Refractivity: 59.3671 cm^3
• Polarizability: 23.584967 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-217°C

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 97%