ethyl 5-bromo-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 180482
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1(nc2c([nH]1)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-12-7-4-3-6(11)5-8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: RATPYWQBBAFDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-1,3-benzodiazole-2-carboxylate
• Synonyms: Ethyl 5-bromo-1H-benzimidazole-2-carboxylate; 5-BROMO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 144167-50-0
• PubChem SID: 164236392
• PubChem CID: 44203013

CALCULATED PROPERTIES

• Acid pKa: 7.6023602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.562942
• LogD (pH = 7.4): 2.3867264
• Log P: 2.5660865
• Molar Refractivity: 58.8424 cm^3
• Polarizability: 23.721098 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%