2-amino-4-chloro-N-(5-chloropyridin-2-yl)benzamide

• ChemBase ID: 280791
• Molecular Formular: C12H9Cl2N3O
• Molecular Mass: 282.12536
• Monoisotopic Mass: 281.01226728
• SMILES: C(=O)(c1c(cc(cc1)Cl)N)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)NC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C12H9Cl2N3O/c13-7-1-3-9(10(15)5-7)12(18)17-11-4-2-8(14)6-16-11/h1-6H,15H2,(H,16,17,18)
• InChIKey: VUAOWKGKLARGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-N-(5-chloropyridin-2-yl)benzamide
• IUPAC Traditional name: 2-amino-4-chloro-N-(5-chloropyridin-2-yl)benzamide
• Synonyms: 2-amino-4-chloro-N-(5-chloropyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD11184855
• PubChem SID: 180666322
• PubChem CID: 21906199

CALCULATED PROPERTIES

• Acid pKa: 10.346655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.471039
• LogD (pH = 7.4): 3.4706123
• Log P: 3.471079
• Molar Refractivity: 74.0581 cm^3
• Polarizability: 26.992956 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.321

Product Information

• Purity: 95%