1H-pyrrolo[2,3-b]pyridine-4-carboxamide

• ChemBase ID: 50636
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1cnc2c(c1C(=O)N)cc[nH]2
• Canonical SMILES: NC(=O)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H7N3O/c9-7(12)5-1-3-10-8-6(5)2-4-11-8/h1-4H,(H2,9,12)(H,10,11)
• InChIKey: JLNLMSPUHPBAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-4-carboxamide; 1H-Pyrrolo[2,3-b]pyridine-4-carboxamide

Database IDs

• CAS Number: 1086390-83-1
• MDL Number: MFCD11046289
• PubChem SID: 162055399
• PubChem CID: 23515094

CALCULATED PROPERTIES

• Acid pKa: 14.359379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07170753
• LogD (pH = 7.4): 0.072428524
• Log P: 0.07243773
• Molar Refractivity: 44.0186 cm^3
• Polarizability: 16.816286 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7N3O

DETAILS

Sigma Aldrich - ADE001033

Other Notes
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Legal Information
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