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

• ChemBase ID: 52841
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c(nccc1Br)[nH]cc2
• Canonical SMILES: Brc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
• InChIKey: LEZHTYOQWQEBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-bromo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-1H-pyrrolo[2,3-b]pyridine; 4-Bromo-1H-pyrrolo[2,3-b]pyridine; 4-Bromo-7-azaindole; 4-Bromo-7-azaindole; 4-溴-1H-吡咯并[2,3-b]吡啶; 4-溴-7-氮杂吲哚

Database IDs

• CAS Number: 348640-06-2
• MDL Number: MFCD08272233
• PubChem SID: 162057604
• PubChem CID: 22273643

CALCULATED PROPERTIES

• Acid pKa: 14.817669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.988295
• LogD (pH = 7.4): 1.9905216
• Log P: 1.99055
• Molar Refractivity: 42.563 cm^3
• Polarizability: 16.754108 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 177 °C; 178-183 °C; 178-183°C
• Hydrophobicity(logP): 2.13

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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: 26-39
• 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: >97%; 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 703451

Packaging
1 g in glass bottle