2-amino-N-(2-chloropyridin-3-yl)benzamide

• ChemBase ID: 813609
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(c(cccc1)N)C(=O)Nc1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1NC(=O)c1ccccc1N
• InChI: InChI=1S/C12H10ClN3O/c13-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)14/h1-7H,14H2,(H,16,17)
• InChIKey: WGPYXKVYVYAEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-chloropyridin-3-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(2-chloropyridin-3-yl)benzamide
• Synonyms: 2-AMINO-N-(2-CHLOROPYRIDIN-3-YL)BENZAMIDE

Database IDs

• CAS Number: 956-30-9

CALCULATED PROPERTIES

• Acid pKa: 13.101856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4926023
• LogD (pH = 7.4): 2.4927514
• Log P: 2.492754
• Molar Refractivity: 70.0011 cm^3
• Polarizability: 25.135342 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%