2-(3-chlorophenyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 806255
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(cnc(nc1)c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ncc(cn1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O2/c12-9-3-1-2-7(4-9)10-13-5-8(6-14-10)11(15)16/h1-6H,(H,15,16)
• InChIKey: NGIZONKBXYKJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(3-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 928713-19-3

CALCULATED PROPERTIES

• Acid pKa: 3.8348153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86470604
• LogD (pH = 7.4): -0.742769
• Log P: 2.5343533
• Molar Refractivity: 70.1944 cm^3
• Polarizability: 23.038797 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%