(1S)-1-(1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 274861
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c([nH]c2c1cccc2)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: XZHWEHOSQYNGOL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: (1S)-1-(1H-1,3-benzodiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD03837520
• PubChem SID: 164330771
• PubChem CID: 729391

CALCULATED PROPERTIES

• Acid pKa: 11.120302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0713713
• LogD (pH = 7.4): 1.1331588
• Log P: 1.1340849
• Molar Refractivity: 45.6053 cm^3
• Polarizability: 18.958382 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%