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

• ChemBase ID: 18918
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c12c(cc(cn1)C#N)cc[nH]2
• Canonical SMILES: c1c(cnc2c1cc[nH]2)C#N
• InChI: InChI=1S/C8H5N3/c9-4-6-3-7-1-2-10-8(7)11-5-6/h1-3,5H,(H,10,11)
• InChIKey: DRAQIXNADYAISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile; 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile; 5-Cyano-7-azaindole; 5-Cyano-7-azaindole; 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile; 7-Azaindole-5-carbonitrile; 5-氰基-7-氮杂吲哚

Database IDs

• CAS Number: 517918-95-5
• MDL Number: MFCD06659684
• PubChem SID: 160982225
• PubChem CID: 11788355

CALCULATED PROPERTIES

• Acid pKa: 14.95155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0778888
• LogD (pH = 7.4): 1.0778935
• Log P: 1.0778936
• Molar Refractivity: 40.6618 cm^3
• Polarizability: 15.810987 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225.1-225.2°C; 226-230°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H5N3

DETAILS

Sigma Aldrich - ADE000896

Other Notes
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