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105627-80-3 molecular structure
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1-chloroisoquinoline-5-sulfonic acid

ChemBase ID: 164360
Molecular Formular: C9H6ClNO3S
Molecular Mass: 243.66684
Monoisotopic Mass: 242.97569174
SMILES and InChIs

SMILES:
c1ccc2c(c1S(=O)(=O)O)ccnc2Cl
Canonical SMILES:
Clc1nccc2c1cccc2S(=O)(=O)O
InChI:
InChI=1S/C9H6ClNO3S/c10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9/h1-5H,(H,12,13,14)
InChIKey:
FGQPVNODELDKQF-UHFFFAOYSA-N

Cite this record

CBID:164360 http://www.chembase.cn/molecule-164360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloroisoquinoline-5-sulfonic acid
IUPAC Traditional name
1-chloroisoquinoline-5-sulfonic acid
Synonyms
1-Chloro-5-isoquinoline Sulfonic Acid
1-Chloro-5-isoquinolinesulfonic Acid
CAS Number
105627-80-3
PubChem SID
162258495
PubChem CID
13730020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C367450 external link Add to cart
PubChem 13730020 external link
Data Source Data ID Price
TRC
C367450 external link Add to cart Please log in.
Data Source Data ID
PubChem 13730020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.5423727  H Acceptors
H Donor LogD (pH = 5.5) -0.62622184 
LogD (pH = 7.4) -0.6262201  Log P -0.7578155 
Molar Refractivity 56.8399 cm3 Polarizability 23.493639 Å3
Polar Surface Area 67.26 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
Brown Solid expand Show data source
Melting Point
278-290°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download 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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