1-[1-(2-methoxyethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 192773
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(nc2c(n1CCOC)cccc2)C(O)C
• Canonical SMILES: COCCn1c(nc2c1cccc2)C(O)C
• InChI: InChI=1S/C12H16N2O2/c1-9(15)12-13-10-5-3-4-6-11(10)14(12)7-8-16-2/h3-6,9,15H,7-8H2,1-2H3
• InChIKey: PXFKEENUHONSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(2-methoxyethyl)-1,3-benzodiazol-2-yl]ethanol

Database IDs

• PubChem SID: 164248683
• PubChem CID: 3161923

CALCULATED PROPERTIES

• Acid pKa: 13.838781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2690182
• LogD (pH = 7.4): 1.3102316
• Log P: 1.3107855
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 25.0807 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds