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

• ChemBase ID: 17961
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c(cc(cn1)Br)cc[nH]2
• Canonical SMILES: Brc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
• InChIKey: LPTVWZSQAIDCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-7-azaindole 97%; 5-Bromo-7-azaindole; 5-溴-1H-吡咯并[2,3-b]吡啶; 5-溴-7-氮杂吲哚

Database IDs

• CAS Number: 183208-35-7
• MDL Number: MFCD06659677
• PubChem SID: 160981268
• PubChem CID: 10307932

CALCULATED PROPERTIES

• Acid pKa: 15.348063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9899035
• LogD (pH = 7.4): 1.9905419
• Log P: 1.99055
• Molar Refractivity: 42.563 cm^3
• Polarizability: 16.754066 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C; 178.0-178.8°C; 178-179°C; 178-179°C
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 692549

Packaging
1, 5 g in glass bottle