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

• ChemBase ID: 123233
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: C1(=C(N(CC1=O)N)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: NN1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H11N5O/c12-10-9(8(17)5-16(10)13)11-14-6-3-1-2-4-7(6)15-11/h1-4H,5,12-13H2,(H,14,15)
• InChIKey: ILFJCRUUZHVFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-4-(1H-1,3-benzodiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 1,5-diamino-4-(1H-1,3-benzodiazol-2-yl)-2H-pyrrol-3-one
• Synonyms: 1,5-diamino-4-(1H-benzo[d]imidazol-2-yl)-1H-pyrrol-3(2H)-one; 1,5-Diamino-4-(1H-benzoimidazol-2-yl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD06660598
• PubChem SID: 162217586
• PubChem CID: 4988956

CALCULATED PROPERTIES

• Acid pKa: 1.2303547
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2415972
• LogD (pH = 7.4): -2.5638337
• Log P: -2.2043982
• Molar Refractivity: 72.9531 cm^3
• Polarizability: 24.881002 Å^3
• Polar Surface Area: 101.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%