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

• ChemBase ID: 63342
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1(c[nH]c2c1cccn2)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
• InChIKey: MUCWDACENIACBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4414-89-5
• MDL Number: MFCD07778359
• PubChem SID: 162029081
• PubChem CID: 10313195

CALCULATED PROPERTIES

• Acid pKa: 13.177078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0772716
• LogD (pH = 7.4): 1.077885
• Log P: 1.0778936
• Molar Refractivity: 40.6618 cm^3
• Polarizability: 15.8133545 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-262 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 702323

Packaging
1 g in glass bottle