4-methyl-2-(4-methylphenyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 34365
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H12N2O2/c1-8-3-5-10(6-4-8)12-14-7-11(13(16)17)9(2)15-12/h3-7H,1-2H3,(H,16,17)
• InChIKey: LLIUAPBWEACFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-2-(4-methylphenyl)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 861583-66-6
• MDL Number: MFCD12027053
• PubChem SID: 160997672
• PubChem CID: 25219461

CALCULATED PROPERTIES

• Acid pKa: 3.6695523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8316424
• LogD (pH = 7.4): -0.68760467
• Log P: 2.6706998
• Molar Refractivity: 75.0223 cm^3
• Polarizability: 24.668879 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false