5-amino-2-chloro-N-phenylbenzamide

• ChemBase ID: 275410
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: c1(C(=O)Nc2ccccc2)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C13H11ClN2O/c14-12-7-6-9(15)8-11(12)13(17)16-10-4-2-1-3-5-10/h1-8H,15H2,(H,16,17)
• InChIKey: MXFQEDMUZFREDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-phenylbenzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-phenylbenzamide
• Synonyms: 5-amino-2-chloro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD00447349
• PubChem SID: 164331320
• PubChem CID: 16772727

CALCULATED PROPERTIES

• Acid pKa: 11.711787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8397279
• LogD (pH = 7.4): 2.8402226
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.947145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%