3-amino-N-(5-chloropyridin-2-yl)benzamide

• ChemBase ID: 272676
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: C(=O)(Nc1ncc(Cl)cc1)c1cc(N)ccc1
• Canonical SMILES: Clc1ccc(nc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H10ClN3O/c13-9-4-5-11(15-7-9)16-12(17)8-2-1-3-10(14)6-8/h1-7H,14H2,(H,15,16,17)
• InChIKey: RMMIOVXHHBXTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-chloropyridin-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(5-chloropyridin-2-yl)benzamide
• Synonyms: 3-amino-N-(5-chloropyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD11184857
• PubChem SID: 164328586
• PubChem CID: 28893368

CALCULATED PROPERTIES

• Acid pKa: 10.252387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2161865
• LogD (pH = 7.4): 2.2164445
• Log P: 2.2170343
• Molar Refractivity: 69.2533 cm^3
• Polarizability: 25.074333 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%