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1532-97-4 molecular structure
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4-bromoisoquinoline

ChemBase ID: 64723
Molecular Formular: C9H6BrN
Molecular Mass: 208.05464
Monoisotopic Mass: 206.9683612
SMILES and InChIs

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

Cite this record

CBID:64723 http://www.chembase.cn/molecule-64723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromoisoquinoline
IUPAC Traditional name
4-bromoisoquinoline
Synonyms
4-Bromoisoquinoline
4-Bromoisoquinoline
4-Isoquinolinyl Bromide
NSC 56333
4-溴异喹啉
CAS Number
1532-97-4
EC Number
216-244-8
MDL Number
MFCD00006904
Beilstein Number
114431
PubChem SID
162030462
24891967
PubChem CID
73743

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.508332 
LogD (pH = 7.4) 2.5137334  Log P 2.5138028 
Molar Refractivity 47.9741 cm3 Polarizability 19.612326 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
39-43°C expand Show data source
40-41°C expand Show data source
40-43 °C(lit.) expand Show data source
40-43°C expand Show data source
Boiling Point
280-285 °C(lit.) expand Show data source
280-285°C expand Show data source
285°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
2.766 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C9H6BrN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05213808 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B70202 external link
Packaging
10, 25 g in glass bottle
Toronto Research Chemicals - B684488 external link
Shows selective inhibition of cAMP-dependent protein kinase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Naoi, M., et al.: J. Neurochemistry, 50, 1105 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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