5-chloro-2-[(2-phenylethyl)amino]pyrimidine-4-carboxylic acid

• ChemBase ID: 258395
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: c1(nc(ncc1Cl)NCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(NCCc2ccccc2)ncc1Cl
• InChI: InChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: IENXQMOXRHNNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2-phenylethyl)amino]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-[(2-phenylethyl)amino]pyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-[(2-phenylethyl)amino]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709785
• PubChem SID: 164314305
• PubChem CID: 2325048

CALCULATED PROPERTIES

• Acid pKa: 3.8971205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2240617
• LogD (pH = 7.4): -0.36823496
• Log P: 2.8619118
• Molar Refractivity: 73.9187 cm^3
• Polarizability: 27.17538 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%