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

• ChemBase ID: 54590
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(cnc2c(c1)cc([nH]2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ncc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12)
• InChIKey: PMCRRTVKYSKHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD17214374
• PubChem SID: 162059353
• PubChem CID: 50989134

CALCULATED PROPERTIES

• Acid pKa: 10.475383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9135029
• LogD (pH = 7.4): 1.9136995
• Log P: 1.9140282
• Molar Refractivity: 54.4658 cm^3
• Polarizability: 21.293789 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

• Empirical Formula (Hill Notation): C9H7BrN2O2

DETAILS

Sigma Aldrich - ADE001121

Other Notes
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