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

• ChemBase ID: 113679
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c([nH]c2c1cccc2)COC
• Canonical SMILES: COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2O/c1-12-6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: PHBCKTTUXIONFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-Methoxymethyl-1H-benzoimidazole

Database IDs

• CAS Number: 7146-97-6
• MDL Number: MFCD01056151
• PubChem SID: 162098989
• PubChem CID: 242950

CALCULATED PROPERTIES

• Acid pKa: 11.186899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1367693
• LogD (pH = 7.4): 1.2073982
• Log P: 1.2084472
• Molar Refractivity: 45.8626 cm^3
• Polarizability: 19.033756 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.412

Product Information

• Purity: 95+%