5-methoxy-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 75314
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: [nH]1c(nc2cc(ccc12)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C9H10N2O/c1-6-10-8-4-3-7(12-2)5-9(8)11-6/h3-5H,1-2H3,(H,10,11)
• InChIKey: KNQUHMCADKEUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-methyl-1H-1,3-benzodiazole
• Synonyms: 2-Methyl-5-methoxybenzimidazole; 5-methoxy-2-methyl-1H-1,3-benzodiazole

Database IDs

• CAS Number: 4887-81-4
• MDL Number: MFCD00767455
• PubChem SID: 162040232
• PubChem CID: 3509826

CALCULATED PROPERTIES

• Acid pKa: 13.029791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15102853
• LogD (pH = 7.4): 1.1340164
• Log P: 1.2248975
• Molar Refractivity: 45.8724 cm^3
• Polarizability: 18.935265 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.1

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%