2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 257844
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: c1(nc(ncc1Cl)NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(NCc2ccccc2)ncc1Cl
• InChI: InChI=1S/C12H10ClN3O2/c13-9-7-15-12(16-10(9)11(17)18)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
• InChIKey: RADJBUZJOJNGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
• Synonyms: 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03485018
• PubChem SID: 164313754
• PubChem CID: 2365885

CALCULATED PROPERTIES

• Acid pKa: 3.8938704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93511677
• LogD (pH = 7.4): -0.657078
• Log P: 2.5732505
• Molar Refractivity: 69.1637 cm^3
• Polarizability: 25.41695 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%