2-cyclopropyl-4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 50927
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C9H10N2O2/c1-5-7(9(12)13)4-10-8(11-5)6-2-3-6/h4,6H,2-3H2,1H3,(H,12,13)
• InChIKey: BSLXWOKIRNVYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-Cyclopropyl-4-methyl-pyrimidine-5-carboxylic acid; 2-cyclopropyl-4-methyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 954233-05-7
• MDL Number: MFCD09750211
• PubChem SID: 162055690
• PubChem CID: 22308493

CALCULATED PROPERTIES

• Acid pKa: 3.6814265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7943554
• LogD (pH = 7.4): -2.314657
• Log P: 1.0427506
• Molar Refractivity: 46.5936 cm^3
• Polarizability: 17.403187 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