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

• ChemBase ID: 40836
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c([nH]cc1Br)nccc2
• Canonical SMILES: Brc1c[nH]c2c1cccn2
• InChI: InChI=1S/C7H5BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
• InChIKey: VJDGIJDCXIEXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-1H-pyrrolo[2,3-b]pyridine; 3-Bromo-1H-pyrrolo[2,3-b]pyridine; 3-Bromo-7-azaindole; 3-Bromo-7-azaindole; 3-溴-1H-吡咯并[2,3-b]吡啶; 3-溴-7-氮杂吲哚

Database IDs

• CAS Number: 74420-15-8
• MDL Number: MFCD02179276
• PubChem SID: 162045599
• PubChem CID: 5523659

CALCULATED PROPERTIES

• Acid pKa: 14.231322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9831568
• LogD (pH = 7.4): 1.990456
• Log P: 1.99055
• Molar Refractivity: 42.563 cm^3
• Polarizability: 16.755917 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 175 °C; 172-175°C; 185-189 °C; 185-189°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 694711

Application
Useful starter in 7-azaindole chemistry1
Packaging
1 g in glass bottle