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3622-03-5 molecular structure
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6-chloro-1,3-benzothiazole-2-carboxylic acid

ChemBase ID: 289360
Molecular Formular: C8H4ClNO2S
Molecular Mass: 213.64086
Monoisotopic Mass: 212.96512705
SMILES and InChIs

SMILES:
OC(=O)c1nc2c(s1)cc(Cl)cc2
Canonical SMILES:
Clc1ccc2c(c1)sc(n2)C(=O)O
InChI:
InChI=1S/C8H4ClNO2S/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h1-3H,(H,11,12)
InChIKey:
FXZTXJYJMOJSBU-UHFFFAOYSA-N

Cite this record

CBID:289360 http://www.chembase.cn/molecule-289360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,3-benzothiazole-2-carboxylic acid
IUPAC Traditional name
6-chloro-1,3-benzothiazole-2-carboxylic acid
Synonyms
6-Chlorobenzo[d]thiazole-2-carboxylic acid
CAS Number
3622-03-5
MDL Number
MFCD09953956
PubChem SID
180674891
PubChem CID
13879138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219650 Please log in.
Data Source Data ID
PubChem 13879138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9397023  H Acceptors
H Donor LogD (pH = 5.5) 0.2347703 
LogD (pH = 7.4) -0.7287599  Log P 2.7526443 
Molar Refractivity 48.6669 cm3 Polarizability 19.910389 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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