1H-pyrrolo[3,2-c]pyridine-4-carbonitrile

• ChemBase ID: 29734
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1cnc(c2c1[nH]cc2)C#N
• Canonical SMILES: N#Cc1nccc2c1cc[nH]2
• InChI: InChI=1S/C8H5N3/c9-5-8-6-1-3-10-7(6)2-4-11-8/h1-4,10H
• InChIKey: KURHSTXYMIMHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1040682-68-5
• MDL Number: MFCD09965899
• PubChem SID: 160993041
• PubChem CID: 26076432

CALCULATED PROPERTIES

• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.413246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0655218
• LogD (pH = 7.4): 1.0958793
• Log P: 1.0962819
• Molar Refractivity: 40.3372 cm^3
• Polarizability: 16.505999 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5N3

DETAILS

Sigma Aldrich - ADE000998

Other Notes
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