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

• ChemBase ID: 64433
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1([nH]c2c(c1)cccn2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nccc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-5-6-3-2-4-10-8(6)11-7/h2-5H,1H3,(H,10,11)
• InChIKey: HWOQCGSIDCQVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 7-azaindole-2-carboxylate

Database IDs

• CAS Number: 394223-02-0
• MDL Number: MFCD08752938
• PubChem SID: 162030172
• PubChem CID: 17390026

CALCULATED PROPERTIES

• Acid pKa: 10.788141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1096711
• LogD (pH = 7.4): 1.1445845
• Log P: 1.1452755
• Molar Refractivity: 46.843 cm^3
• Polarizability: 18.407913 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%