5-bromo-6-methoxy-1H-1,3-benzodiazole

• ChemBase ID: 291110
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: COc1c(Br)cc2c([nH]cn2)c1
• Canonical SMILES: COc1cc2[nH]cnc2cc1Br
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-3-7-6(2-5(8)9)10-4-11-7/h2-4H,1H3,(H,10,11)
• InChIKey: BAAJXZAAZDCTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-methoxy-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-6-methoxy-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1008361-65-6
• MDL Number: MFCD18783164
• PubChem SID: 180676641
• PubChem CID: 53216933

CALCULATED PROPERTIES

• Acid pKa: 12.1086035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4319663
• LogD (pH = 7.4): 1.8585167
• Log P: 1.8705853
• Molar Refractivity: 49.0545 cm^3
• Polarizability: 19.930105 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%