Home > Compound List > Compound details
131540-87-9 molecular structure
click picture or here to close

6-chloro-3-(piperazin-1-yl)-1,2-benzothiazole

ChemBase ID: 164575
Molecular Formular: C11H12ClN3S
Molecular Mass: 253.75108
Monoisotopic Mass: 253.04404608
SMILES and InChIs

SMILES:
c1(ccc2c(c1)snc2N1CCNCC1)Cl
Canonical SMILES:
Clc1ccc2c(c1)snc2N1CCNCC1
InChI:
InChI=1S/C11H12ClN3S/c12-8-1-2-9-10(7-8)16-14-11(9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKey:
FIOIXMFNRBMCOZ-UHFFFAOYSA-N

Cite this record

CBID:164575 http://www.chembase.cn/molecule-164575.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3-(piperazin-1-yl)-1,2-benzothiazole
IUPAC Traditional name
6-chloro-3-(piperazin-1-yl)-1,2-benzothiazole
Synonyms
6-Chloro-3-(1-piperazinyl)-1,2-benzisothiazole
1-(6-Chloro-1,2-benzisothiazol-3-yl)piperazine
6-Chloro-3-(piperazin-1-yl)benzol[d]isothiazole
CAS Number
131540-87-9
PubChem SID
162258710
PubChem CID
10491125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C379670 external link Add to cart
PubChem 10491125 external link
Data Source Data ID Price
TRC
C379670 external link Add to cart Please log in.
Data Source Data ID
PubChem 10491125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.11733996  LogD (pH = 7.4) 1.4813911 
Log P 2.8090599  Molar Refractivity 68.5356 cm3
Polarizability 26.779757 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379670 external link
Used in the preparation of [(piperazinyl)butyl]thiazolidinones derivatives which have anticonvulsant, anxiolytic, analgesic, and antipsychotic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hrib, N.J., et al.: J. Med. Chem., 39, 4044 (1996)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle