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

• ChemBase ID: 229765
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)OC)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16N4O2/c1-24-12-8-6-11(7-9-12)22-10-15(23)16(17(22)19)18-20-13-4-2-3-5-14(13)21-18/h2-9H,10,19H2,1H3,(H,20,21)
• InChIKey: HHBGVHURJISDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06008382
• PubChem SID: 164285675
• PubChem CID: 716301

CALCULATED PROPERTIES

• Acid pKa: 2.7105045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5530126
• LogD (pH = 7.4): 0.28043362
• Log P: 1.6890014
• Molar Refractivity: 100.7254 cm^3
• Polarizability: 35.570328 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%