2-(1H-1,3-benzodiazol-2-yl)-2-methylpropan-1-ol

• ChemBase ID: 236594
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(nc2c([nH]1)cccc2)C(CO)(C)C
• Canonical SMILES: OCC(c1nc2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C11H14N2O/c1-11(2,7-14)10-12-8-5-3-4-6-9(8)13-10/h3-6,14H,7H2,1-2H3,(H,12,13)
• InChIKey: RKOMHOJIVBSCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16859769
• PubChem SID: 164292504
• PubChem CID: 62734379

CALCULATED PROPERTIES

• Acid pKa: 12.072821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5036434
• LogD (pH = 7.4): 1.892723
• Log P: 1.901334
• Molar Refractivity: 54.8863 cm^3
• Polarizability: 22.570215 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%