2-amino-N-(3-chloro-4-methoxyphenyl)benzamide

• ChemBase ID: 54610
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)c1ccccc1N
• InChI: InChI=1S/C14H13ClN2O2/c1-19-13-7-6-9(8-11(13)15)17-14(18)10-4-2-3-5-12(10)16/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: KOJDDINGDKNIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-chloro-4-methoxyphenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(3-chloro-4-methoxyphenyl)benzamide
• Synonyms: 2-Amino-N-(3-chloro-4-methoxy-phenyl)-benzamide; 2-Amino-N-(3-chloro-4-methoxyphenyl)benzamide

Database IDs

• MDL Number: MFCD03982581
• PubChem SID: 162059373
• PubChem CID: 4992658

CALCULATED PROPERTIES

• Acid pKa: 11.493228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3324203
• LogD (pH = 7.4): 3.332543
• Log P: 3.3325782
• Molar Refractivity: 77.5599 cm^3
• Polarizability: 28.491041 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150 °C; 149-150°C
• Hydrophobicity(logP): 3.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%