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881634-13-5 molecular structure
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ethyl 2-(1,3-benzothiazol-2-yl)-2-chloroacetate

ChemBase ID: 804416
Molecular Formular: C11H10ClNO2S
Molecular Mass: 255.7206
Monoisotopic Mass: 255.01207725
SMILES and InChIs

SMILES:
C(C(=O)OCC)(c1sc2c(n1)cccc2)Cl
Canonical SMILES:
CCOC(=O)C(c1nc2c(s1)cccc2)Cl
InChI:
InChI=1S/C11H10ClNO2S/c1-2-15-11(14)9(12)10-13-7-5-3-4-6-8(7)16-10/h3-6,9H,2H2,1H3
InChIKey:
HVZGXZSAWFOEKC-UHFFFAOYSA-N

Cite this record

CBID:804416 http://www.chembase.cn/molecule-804416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(1,3-benzothiazol-2-yl)-2-chloroacetate
IUPAC Traditional name
ethyl 2-(1,3-benzothiazol-2-yl)-2-chloroacetate
Synonyms
5-CHLORO-2-BENZOTHIAZOLEACETIC ACID ETHYL ESTER
CAS Number
881634-13-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21380 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21380 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.448757  H Acceptors
H Donor LogD (pH = 5.5) 3.2708738 
LogD (pH = 7.4) 3.2709  Log P 3.2709002 
Molar Refractivity 61.8204 cm3 Polarizability 25.598597 Å3
Polar Surface Area 39.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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