1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

• ChemBase ID: 23836
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1(cnc2c(c1)[nH]cc2)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H5N3/c9-4-6-3-8-7(11-5-6)1-2-10-8/h1-3,5,10H
• InChIKey: KKJCNVUFINZIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
• Synonyms: 1H-Pyrrolo[3,2-b]pyridine-6-carbonitrile; 1H-Pyrrolo[3,2-b]pyridine-6-carbonitrile

Database IDs

• CAS Number: 944937-79-5
• MDL Number: MFCD09763664
• PubChem SID: 160987143
• PubChem CID: 24229257

CALCULATED PROPERTIES

• Acid pKa: 14.042386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0962682
• LogD (pH = 7.4): 1.0962816
• Log P: 1.0962819
• Molar Refractivity: 40.3372 cm^3
• Polarizability: 16.503546 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5N3

DETAILS

Sigma Aldrich - ADE000948

Other Notes
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