4-amino-2-chloro-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 258861
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c1(C(=O)NCc2ncccc2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)NCc1ccccn1
• InChI: InChI=1S/C13H12ClN3O/c14-12-7-9(15)4-5-11(12)13(18)17-8-10-3-1-2-6-16-10/h1-7H,8,15H2,(H,17,18)
• InChIKey: XXRHXQUNVSCUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742410
• PubChem SID: 164314771
• PubChem CID: 16795589

CALCULATED PROPERTIES

• Acid pKa: 14.200352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3923993
• LogD (pH = 7.4): 1.4107147
• Log P: 1.4109535
• Molar Refractivity: 71.4718 cm^3
• Polarizability: 26.730911 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.337

Product Information

• Purity: 95%