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

• ChemBase ID: 291099
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=Cc1nc2cc(OC)ccc2n1C
• Canonical SMILES: COc1ccc2c(c1)nc(n2C)C=O
• InChI: InChI=1S/C10H10N2O2/c1-12-9-4-3-7(14-2)5-8(9)11-10(12)6-13/h3-6H,1-2H3
• InChIKey: ZMLZMIXKMFTTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-methyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 5-Methoxy-1-methyl-1H-benzo[d]imidazole-2-carbaldehyde

Database IDs

• CAS Number: 53004-19-6
• MDL Number: MFCD11215482
• PubChem SID: 180676630
• PubChem CID: 19833713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6990452
• LogD (pH = 7.4): 1.7041829
• Log P: 1.7042488
• Molar Refractivity: 52.3764 cm^3
• Polarizability: 20.824879 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%