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1037746-91-0 molecular structure
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tert-butyl 1,3-thiazole-4-carboxylate

ChemBase ID: 64683
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
s1cc(nc1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(c1ncsc1)OC(C)(C)C
InChI:
InChI=1S/C8H11NO2S/c1-8(2,3)11-7(10)6-4-12-5-9-6/h4-5H,1-3H3
InChIKey:
ASFCWAMAQOUEFY-UHFFFAOYSA-N

Cite this record

CBID:64683 http://www.chembase.cn/molecule-64683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,3-thiazole-4-carboxylate
IUPAC Traditional name
tert-butyl 1,3-thiazole-4-carboxylate
Synonyms
4-Thiazolecarboxylic acid tert-butyl ester
CAS Number
1037746-91-0
MDL Number
MFCD13185326
PubChem SID
162030422
PubChem CID
16744294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070011 external link Add to cart Please log in.
Data Source Data ID
PubChem 16744294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8753245  LogD (pH = 7.4) 1.8753256 
Log P 1.8753256  Molar Refractivity 46.7253 cm3
Polarizability 18.123743 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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