5,6-dimethoxy-1H-1,3-benzodiazole

• ChemBase ID: 75273
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O(c1c(cc2c(c1)nc[nH]2)OC)C
• Canonical SMILES: COc1cc2[nH]cnc2cc1OC
• InChI: InChI=1S/C9H10N2O2/c1-12-8-3-6-7(11-5-10-6)4-9(8)13-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: BTWUUHKQHOSMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethoxy-1H-1,3-benzodiazole
• Synonyms: 5,6-Dimethoxy-1H-benzimidazole; 5,6-Dimethoxybenzimidazole; 5,6-dimethoxybenzimidazole; 5,6-二甲氧基苯并咪唑

Database IDs

• CAS Number: 72721-02-9
• EC Number: 000-000-0
• MDL Number: MFCD00612461
• PubChem SID: 162040191
• PubChem CID: 601221

CALCULATED PROPERTIES

• Acid pKa: 12.5682745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19619851
• LogD (pH = 7.4): 0.8882707
• Log P: 0.9441615
• Molar Refractivity: 47.8949 cm^3
• Polarizability: 19.67355 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-185°C; 183-189°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%