4-bromoisoquinoline

• ChemBase ID: 64723
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c1ccc2c(c1)cncc2Br
• Canonical SMILES: Brc1cncc2c1cccc2
• InChI: InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoisoquinoline
• IUPAC Traditional name: 4-bromoisoquinoline
• Synonyms: 4-Bromoisoquinoline; 4-Bromoisoquinoline; 4-Isoquinolinyl Bromide; NSC 56333; 4-溴异喹啉

Database IDs

• CAS Number: 1532-97-4
• EC Number: 216-244-8
• MDL Number: MFCD00006904
• Beilstein Number: 114431
• PubChem SID: 24891967; 162030462
• PubChem CID: 73743

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.508332
• LogD (pH = 7.4): 2.5137334
• Log P: 2.5138028
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 19.612326 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 39-43°C; 40-41°C; 40-43 °C(lit.); 40-43°C
• Boiling Point: 280-285 °C(lit.); 280-285°C; 285°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

MP Biomedicals - 05213808

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B70202

Packaging
10, 25 g in glass bottle

Toronto Research Chemicals - B684488

Shows selective inhibition of cAMP-dependent protein kinase.

REFERENCES

• Naoi, M., et al.: J. Neurochemistry, 50, 1105 (1988)