N-(3-amino-4-chlorophenyl)-2-methoxybenzamide

• ChemBase ID: 23157
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H13ClN2O2/c1-19-13-5-3-2-4-10(13)14(18)17-9-6-7-11(15)12(16)8-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: PGRRPGFGWXXWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-methoxybenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-methoxybenzamide

Database IDs

• MDL Number: MFCD09049553
• PubChem SID: 160986464
• PubChem CID: 16777103

CALCULATED PROPERTIES

• Acid pKa: 12.108981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.682271
• LogD (pH = 7.4): 2.6825662
• Log P: 2.682578
• Molar Refractivity: 77.5599 cm^3
• Polarizability: 28.471073 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false