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

• ChemBase ID: 192082
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: n1c(n(c2c1cccc2)CCOC)CO
• Canonical SMILES: COCCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C11H14N2O2/c1-15-7-6-13-10-5-3-2-4-9(10)12-11(13)8-14/h2-5,14H,6-8H2,1H3
• InChIKey: QDNRODQMXXUFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247992
• PubChem CID: 4267284

CALCULATED PROPERTIES

• Acid pKa: 13.97211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6934851
• LogD (pH = 7.4): 0.7413722
• Log P: 0.74202126
• Molar Refractivity: 57.0516 cm^3
• Polarizability: 23.2371 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