2-methyl-4-(propan-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 275052
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(nc(nc1)C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nc(C)ncc1C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-5(2)8-7(9(12)13)4-10-6(3)11-8/h4-5H,1-3H3,(H,12,13)
• InChIKey: RZGODGDGIONWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(propan-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-2-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-methyl-4-(propan-2-yl)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09260323
• PubChem SID: 164330962
• PubChem CID: 14639230

CALCULATED PROPERTIES

• Acid pKa: 3.6892142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3277986
• LogD (pH = 7.4): -1.8458122
• Log P: 1.5131849
• Molar Refractivity: 48.3958 cm^3
• Polarizability: 18.115427 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%