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

• ChemBase ID: 88627
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: [N+](=O)(c1cc2c(nc1)[nH]c(c2)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ncc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c1-16-9(13)7-3-5-2-6(12(14)15)4-10-8(5)11-7/h2-4H,1H3,(H,10,11)
• InChIKey: WWCIKRATXUMSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 5-nitro-7-azaindole-2-carboxylate; 5-Nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 952182-17-1
• PubChem SID: 162075549
• PubChem CID: 40154011

CALCULATED PROPERTIES

• Acid pKa: 9.020134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0851431
• LogD (pH = 7.4): 1.076242
• Log P: 1.0852597
• Molar Refractivity: 54.1677 cm^3
• Polarizability: 20.384886 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

DETAILS

Toronto Research Chemicals - M323575

An azaindole derivative used in the preparation of inhibitors of Abl and Src protein kinases.