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

• ChemBase ID: 65140
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(ccc2[nH]c(nc2c1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
• InChIKey: NRTHYMUOIGVFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-1,3-benzodiazole-2-carboxylate; methyl 6-bromo-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-1,3-benzodiazole-2-carboxylate; methyl 5-bromo-3H-1,3-benzodiazole-2-carboxylate
• Synonyms: Methyl 5-bromo-1H-benzo[d]imidazole-2-carboxylate; 6-BROMO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885280-00-2
• MDL Number: MFCD14586352
• PubChem SID: 162030879
• PubChem CID: 46839987

CALCULATED PROPERTIES

• Acid pKa: 7.428024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.20461
• LogD (pH = 7.4): 1.9692578
• Log P: 2.2092786
• Molar Refractivity: 54.0938 cm^3
• Polarizability: 21.904423 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%