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135025-56-8 molecular structure
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7-chloro-4-sulfanylquinoline-2-carboxylic acid

ChemBase ID: 105317
Molecular Formular: C10H6ClNO2S
Molecular Mass: 239.67814
Monoisotopic Mass: 238.98077712
SMILES and InChIs

SMILES:
OC(=O)c1nc2cc(Cl)ccc2c(S)c1
Canonical SMILES:
Clc1ccc2c(c1)nc(cc2S)C(=O)O
InChI:
InChI=1S/C10H6ClNO2S/c11-5-1-2-6-7(3-5)12-8(10(13)14)4-9(6)15/h1-4H,(H,12,15)(H,13,14)
InChIKey:
KSCOHHUVHWAXLK-UHFFFAOYSA-N

Cite this record

CBID:105317 http://www.chembase.cn/molecule-105317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-4-sulfanylquinoline-2-carboxylic acid
IUPAC Traditional name
7-chloro-4-sulfanylquinoline-2-carboxylic acid
Synonyms
7-CHLOROTHIOKYNURENIC ACID
CAS Number
135025-56-8
PubChem SID
162093830
PubChem CID
3035668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159756 external link Add to cart Please log in.
Data Source Data ID
PubChem 3035668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7743926  H Acceptors
H Donor LogD (pH = 5.5) 0.7484979 
LogD (pH = 7.4) -1.6807868  Log P 2.8715856 
Molar Refractivity 59.6781 cm3 Polarizability 24.193241 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159756 external link
(7-Chloro-4-mercaptoquinoline-2-carboxylic acid)
Hydrochloride
NMDA antagonist at the glycine site.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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