7-bromo-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 143460
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1c[nH]c2c1ccnc2Br
• Canonical SMILES: Brc1nccc2c1[nH]cc2
• InChI: InChI=1S/C7H5BrN2/c8-7-6-5(1-3-9-6)2-4-10-7/h1-4,9H
• InChIKey: HTQAZKOPQOXNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 7-bromo-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 7-Bromo-1H-pyrrolo[2,3-c]pyridine; 7-Bromo-6-azaindole; 7-溴-1H-吡咯并[2,3-c]吡啶; 7-溴-6-氮杂吲哚

Database IDs

• CAS Number: 165669-35-2
• MDL Number: MFCD03839909
• PubChem SID: 162237679
• PubChem CID: 19696456

CALCULATED PROPERTIES

• Acid pKa: 13.75291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8284339
• LogD (pH = 7.4): 1.8286076
• Log P: 1.8286101
• Molar Refractivity: 43.4526 cm^3
• Polarizability: 17.43331 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• 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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 732168

Packaging
500 mg in glass bottle