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

• ChemBase ID: 264963
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(nc2c(n1C)cccc2)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)cccc2)O
• InChI: InChI=1S/C10H12N2O/c1-7(13)10-11-8-5-3-4-6-9(8)12(10)2/h3-7,13H,1-2H3
• InChIKey: HXNWGBPRRHESCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01050195
• PubChem SID: 164320873
• PubChem CID: 97831

CALCULATED PROPERTIES

• Acid pKa: 13.843443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3116927
• LogD (pH = 7.4): 1.3571469
• Log P: 1.357761
• Molar Refractivity: 50.502 cm^3
• Polarizability: 20.72114 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%