5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 229767
• Molecular Formular: C17H13ClN4O
• Molecular Mass: 324.76432
• Monoisotopic Mass: 324.07778874
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)Cl)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: Clc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H13ClN4O/c18-10-5-7-11(8-6-10)22-9-14(23)15(16(22)19)17-20-12-3-1-2-4-13(12)21-17/h1-8H,9,19H2,(H,20,21)
• InChIKey: GGVYMHLPNKLJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-(1H-benzoimidazol-2-yl)-1-(4-chloro-phenyl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD06660625
• PubChem SID: 164285677
• PubChem CID: 3692950

CALCULATED PROPERTIES

• Acid pKa: 2.7554085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3952963
• LogD (pH = 7.4): 1.0794901
• Log P: 2.5357795
• Molar Refractivity: 99.067 cm^3
• Polarizability: 34.900444 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 3.596

Product Information

• Purity: 95%