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

• ChemBase ID: 23829
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1cnc2c(c1C#N)cc[nH]2
• Canonical SMILES: N#Cc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H5N3/c9-5-6-1-3-10-8-7(6)2-4-11-8/h1-4H,(H,10,11)
• InChIKey: HAROKQXDLYCEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile; 4-Cyano-7-azaindole; 7-Azaindole-4-carbonitrile; 4-Cyano-7-azaindole; 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile; 1H-吡咯并[2,3-b]吡啶-4-甲腈; 4-氰基-7-氮杂吲哚; 7-氮杂吲哚-4-甲腈

Database IDs

• CAS Number: 344327-11-3
• MDL Number: MFCD08272235
• PubChem SID: 160987136
• PubChem CID: 11715196

CALCULATED PROPERTIES

• Acid pKa: 14.455313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0778918
• LogD (pH = 7.4): 1.0778936
• Log P: 1.0778936
• Molar Refractivity: 40.6618 cm^3
• Polarizability: 15.814879 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H5N3

DETAILS

Sigma Aldrich - 706426

Packaging
250 mg in glass bottle