4-(hydroxyimino)-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-ol

• ChemBase ID: 80014
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n1c(c2ccccc2)n(c2c1/C(=N\O)/CCC2)O
• Canonical SMILES: O/N=C\1/CCCc2c1nc(n2O)c1ccccc1
• InChI: InChI=1S/C13H13N3O2/c17-15-10-7-4-8-11-12(10)14-13(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17-18H,4,7-8H2
• InChIKey: FOTAKYZZXWKROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxyimino)-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-ol; (4Z)-4-(hydroxyimino)-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-ol
• IUPAC Traditional name: 4-(hydroxyimino)-2-phenyl-6,7-dihydro-5H-1,3-benzodiazol-1-ol; (4Z)-4-(hydroxyimino)-2-phenyl-6,7-dihydro-5H-1,3-benzodiazol-1-ol
• Synonyms: 1-hydroxy-2-phenyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-4-one oxime

Database IDs

• CAS Number: 175136-52-4
• MDL Number: MFCD00168417
• PubChem SID: 162067134
• PubChem CID: 5719938

CALCULATED PROPERTIES

• Acid pKa: 8.755916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6380086
• LogD (pH = 7.4): 1.6261939
• Log P: 1.6745436
• Molar Refractivity: 79.0396 cm^3
• Polarizability: 25.98731 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%