3-(1-ethyl-1H-1,3-benzodiazol-2-yl)propan-1-ol

• ChemBase ID: 311236
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: n1c(n(c2c1cccc2)CC)CCCO
• Canonical SMILES: OCCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C12H16N2O/c1-2-14-11-7-4-3-6-10(11)13-12(14)8-5-9-15/h3-4,6-7,15H,2,5,8-9H2,1H3
• InChIKey: PTFZUBBCQIGQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-ethyl-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 3-(1-ethyl-1H-benzimidazol-2-yl)propan-1-ol

Database IDs

• CAS Number: 305347-67-5
• MDL Number: MFCD01365755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0978258
• LogD (pH = 7.4): 1.6550243
• Log P: 1.6714786
• Molar Refractivity: 60.2111 cm^3
• Polarizability: 24.333672 Å^3
• Polar Surface Area: 38.05 Å^2