(5-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanol

• ChemBase ID: 265630
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(c1ccccc1)O
• InChI: InChI=1S/C15H14N2O/c1-10-7-8-12-13(9-10)17-15(16-12)14(18)11-5-3-2-4-6-11/h2-9,14,18H,1H3,(H,16,17)
• InChIKey: JFCGJONXAJJUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanol
• IUPAC Traditional name: (5-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanol
• Synonyms: (5-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanol

Database IDs

• MDL Number: MFCD11106900
• PubChem SID: 164321540
• PubChem CID: 43826403

CALCULATED PROPERTIES

• Acid pKa: 11.260462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8949792
• LogD (pH = 7.4): 3.0133576
• Log P: 3.0151715
• Molar Refractivity: 70.5105 cm^3
• Polarizability: 28.504614 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%