1-(methoxymethyl)-1H-1,3-benzodiazole

• ChemBase ID: 291145
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: COCn1cnc2ccccc12
• Canonical SMILES: COCn1cnc2c1cccc2
• InChI: InChI=1S/C9H10N2O/c1-12-7-11-6-10-8-4-2-3-5-9(8)11/h2-6H,7H2,1H3
• InChIKey: IGVBEHIUIDPEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(methoxymethyl)-1,3-benzodiazole
• Synonyms: 1-(Methoxymethyl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 18249-98-4
• MDL Number: MFCD00956939
• PubChem SID: 180676676
• PubChem CID: 1540270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3264264
• LogD (pH = 7.4): 1.5423934
• Log P: 1.5463055
• Molar Refractivity: 45.7182 cm^3
• Polarizability: 19.034683 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%