2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 255876
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)O)O
• Canonical SMILES: OC(=O)c1c(C)nc(nc1O)C1CC1
• InChI: InChI=1S/C9H10N2O3/c1-4-6(9(13)14)8(12)11-7(10-4)5-2-3-5/h5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: GTRLMSIMTPUBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863298
• PubChem SID: 164311786
• PubChem CID: 25467327

CALCULATED PROPERTIES

• Acid pKa: 3.418355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0451203
• LogD (pH = 7.4): -1.4068934
• Log P: 2.0396752
• Molar Refractivity: 48.888 cm^3
• Polarizability: 18.07186 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%