4-chloro-3-[(pyridin-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 17459
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(cc(ccc1Cl)C(=O)O)NCc1ccccn1
• Canonical SMILES: OC(=O)c1ccc(c(c1)NCc1ccccn1)Cl
• InChI: InChI=1S/C13H11ClN2O2/c14-11-5-4-9(13(17)18)7-12(11)16-8-10-3-1-2-6-15-10/h1-7,16H,8H2,(H,17,18)
• InChIKey: SKPCOLSGCUJYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(pyridin-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(pyridin-2-ylmethyl)amino]benzoic acid
• Synonyms: 4-Chloro-3-[(pyridin-2-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD07395226
• PubChem SID: 160980766
• PubChem CID: 6492094

CALCULATED PROPERTIES

• Acid pKa: 4.80746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4807477
• LogD (pH = 7.4): -0.28774983
• Log P: 2.0331738
• Molar Refractivity: 70.2463 cm^3
• Polarizability: 26.22876 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false