methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

• ChemBase ID: 63143
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1c(cnc2c1c(c[nH]2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(Br)c[nH]c2nc1
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-6-7(10)4-12-8(6)11-3-5/h2-4H,1H3,(H,11,12)
• InChIKey: ANVCBIHBYSCXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• Synonyms: 3-Bromo-7-azaindole-5-carboxylic acid methyl ester

Database IDs

• CAS Number: 1190322-65-6
• MDL Number: MFCD12962903
• PubChem SID: 162028882
• PubChem CID: 53412601

CALCULATED PROPERTIES

• Acid pKa: 12.9211645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9939581
• LogD (pH = 7.4): 1.9940249
• Log P: 1.994027
• Molar Refractivity: 54.5883 cm^3
• Polarizability: 21.291676 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: >95%