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

• ChemBase ID: 267254
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(C(=O)Nc2ccncc2)c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Nc1ccncc1)N
• InChI: InChI=1S/C12H10ClN3O/c13-8-1-2-11(14)10(7-8)12(17)16-9-3-5-15-6-4-9/h1-7H,14H2,(H,15,16,17)
• InChIKey: OYKWUJOBUQZDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042865
• PubChem SID: 164323164
• PubChem CID: 16770582

CALCULATED PROPERTIES

• Acid pKa: 10.7413025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9653506
• LogD (pH = 7.4): 2.2657056
• Log P: 2.2725768
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.047495 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%