2-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 311145
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(=N)n(c2c(n1CCO)cccc2)C
• Canonical SMILES: OCCn1c(=N)n(c2c1cccc2)C
• InChI: InChI=1S/C10H13N3O/c1-12-8-4-2-3-5-9(8)13(6-7-14)10(12)11/h2-5,11,14H,6-7H2,1H3
• InChIKey: FEUARHYOXQCMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-imino-3-methyl-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanol

Database IDs

• CAS Number: 109753-47-1
• MDL Number: MFCD01831015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.893327
• LogD (pH = 7.4): -1.4248677
• Log P: 0.51116765
• Molar Refractivity: 67.2287 cm^3
• Polarizability: 20.580694 Å^3
• Polar Surface Area: 50.56 Å^2