2-{[(5-chloropyridin-2-yl)carbamoyl]amino}benzoic acid

• ChemBase ID: 259137
• Molecular Formular: C13H10ClN3O3
• Molecular Mass: 291.6898
• Monoisotopic Mass: 291.04106888
• SMILES: C(=O)(Nc1ncc(Cl)cc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C13H10ClN3O3/c14-8-5-6-11(15-7-8)17-13(20)16-10-4-2-1-3-9(10)12(18)19/h1-7H,(H,18,19)(H2,15,16,17,20)
• InChIKey: HUKQKKQZFDOPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloropyridin-2-yl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(5-chloropyridin-2-yl)carbamoyl]amino}benzoic acid
• Synonyms: 2-{[(5-chloropyridin-2-yl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD11857956
• PubChem SID: 164315047
• PubChem CID: 39870991

CALCULATED PROPERTIES

• Acid pKa: 3.5396507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4436806
• LogD (pH = 7.4): 0.04060504
• Log P: 3.2619975
• Molar Refractivity: 76.2704 cm^3
• Polarizability: 27.492998 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 3.754

Product Information

• Purity: 95%