2-amino-4-chloro-N-(pyridin-3-yl)benzamide

• ChemBase ID: 121245
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(C(=O)Nc2cnccc2)c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)C(=O)Nc1cccnc1
• InChI: InChI=1S/C12H10ClN3O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
• InChIKey: VDJHPGBXOBKBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 2-amino-4-chloro-N-(pyridin-3-yl)benzamide
• Synonyms: 2-amino-4-chloro-N-(pyridin-3-yl)benzamide

Database IDs

• PubChem SID: 162215598
• PubChem CID: 16776825

CALCULATED PROPERTIES

• Acid pKa: 11.324234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2448118
• LogD (pH = 7.4): 2.2720451
• Log P: 2.2725768
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.064526 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true