5-{[(3-chlorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 275960
• Molecular Formular: C14H12ClN3O
• Molecular Mass: 273.71758
• Monoisotopic Mass: 273.0668897
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H12ClN3O/c15-10-3-1-2-9(6-10)8-16-11-4-5-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19)
• InChIKey: BNTYDFCRCYKWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-chlorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(3-chlorophenyl)methyl]amino}-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(3-chlorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD07611144
• PubChem SID: 164331870
• PubChem CID: 17058908

CALCULATED PROPERTIES

• Acid pKa: 12.905253
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9427266
• LogD (pH = 7.4): 2.9466536
• Log P: 2.9467053
• Molar Refractivity: 79.606 cm^3
• Polarizability: 28.201942 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%