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84468-15-5 molecular structure
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isoquinoline-5-sulfonyl chloride hydrochloride

ChemBase ID: 92410
Molecular Formular: C9H7Cl2NO2S
Molecular Mass: 264.12838
Monoisotopic Mass: 262.95745483
SMILES and InChIs

SMILES:
n1cc2cccc(c2cc1)S(=O)(=O)Cl.Cl
Canonical SMILES:
ClS(=O)(=O)c1cccc2c1ccnc2.Cl
InChI:
InChI=1S/C9H6ClNO2S.ClH/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6H;1H
InChIKey:
GZQNTWHQJJVIAK-UHFFFAOYSA-N

Cite this record

CBID:92410 http://www.chembase.cn/molecule-92410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinoline-5-sulfonyl chloride hydrochloride
IUPAC Traditional name
isoquinoline-5-sulfonyl chloride hydrochloride
Synonyms
Isoquinoline-5-sulfonyl chloride HCl
isoquinoline-5-sulfonyl chloride hydrochloride
5-(Chlorosulphonyl)isoquinoline hydrochloride
Isoquinoline-5-sulphonyl chloride hydrochloride 95%
5-Isoquinolinesulfonyl Chloride Hydrochloride
Isoquinoline-5-sulfonyl Chloride, Hydrochloride
CAS Number
84468-15-5
105627-79-0
MDL Number
MFCD08272853
PubChem SID
162079108
PubChem CID
13116932

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6886661  LogD (pH = 7.4) 1.6913192 
Log P 1.6913532  Molar Refractivity 54.5455 cm3
Polarizability 22.96216 Å3 Polar Surface Area 47.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
173-183°C expand Show data source
220 - 222°C expand Show data source
Hydrophobicity(logP)
-0.153 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture Sensitive; Store in Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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