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

• ChemBase ID: 17452
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(cc(ccc1Cl)C(=O)O)NCc1ccncc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)NCc1ccncc1)Cl
• InChI: InChI=1S/C13H11ClN2O2/c14-11-2-1-10(13(17)18)7-12(11)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
• InChIKey: VXZYALXKNRPJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07365006
• PubChem SID: 160980759
• PubChem CID: 6471733

CALCULATED PROPERTIES

• Acid pKa: 4.575632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3399694
• LogD (pH = 7.4): -0.3309294
• Log P: 1.5529528
• Molar Refractivity: 70.7685 cm^3
• Polarizability: 26.227724 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