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

• ChemBase ID: 123602
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(C(=O)Nc2cnccc2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)Nc1cccnc1
• InChI: InChI=1S/C12H10ClN3O/c13-11-6-8(14)3-4-10(11)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
• InChIKey: XIWNTJCEFBWVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047391
• PubChem SID: 162217955
• PubChem CID: 16774974

CALCULATED PROPERTIES

• Acid pKa: 11.226678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5946261
• LogD (pH = 7.4): 1.6220002
• Log P: 1.622577
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.076418 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%