2-(methoxymethyl)-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 308543
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c([nH]c2c1cc(cc2)C)COC
• Canonical SMILES: COCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C10H12N2O/c1-7-3-4-8-9(5-7)12-10(11-8)6-13-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: RQKDVZDASNHPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methoxymethyl)-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-(methoxymethyl)-5-methyl-1H-benzimidazole

Database IDs

• CAS Number: 630091-38-2
• MDL Number: MFCD14618839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.552774
• LogD (pH = 7.4): 1.7191926
• Log P: 1.7218686
• Molar Refractivity: 50.9038 cm^3
• Polarizability: 20.79786 Å^3
• Polar Surface Area: 37.91 Å^2