2-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}phenol

• ChemBase ID: 311597
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(nc2c([nH]1)cccc2)NCc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)
• InChIKey: OCDMDLRMBVJKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}phenol
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-ylamino)methyl]phenol
• Synonyms: 2-[(1H-benzimidazol-2-ylamino)methyl]phenol

Database IDs

• CAS Number: 364599-60-0
• MDL Number: MFCD02735994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.685126
• LogD (pH = 7.4): 2.7060218
• Log P: 2.83744
• Molar Refractivity: 71.2291 cm^3
• Polarizability: 27.840391 Å^3
• Polar Surface Area: 60.94 Å^2