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

• ChemBase ID: 23792
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(cnc2c(c1)cc[nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2-5H,1H3,(H,10,11)
• InChIKey: HUOFVBYYMPMLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849067-96-5
• MDL Number: MFCD08457785
• PubChem SID: 160987099
• PubChem CID: 22832049

CALCULATED PROPERTIES

• Acid pKa: 14.348078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2248497
• LogD (pH = 7.4): 1.225269
• Log P: 1.2252744
• Molar Refractivity: 46.9655 cm^3
• Polarizability: 18.403576 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+%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - ADE000891

Other Notes
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