Home > Compound List > Compound details
82586-66-1 molecular structure
click picture or here to close

ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate

ChemBase ID: 67520
Molecular Formular: C9H14N2O2S
Molecular Mass: 214.28466
Monoisotopic Mass: 214.0775987
SMILES and InChIs

SMILES:
s1c(nc(c1)C(=O)OCC)CN(C)C
Canonical SMILES:
CCOC(=O)c1csc(n1)CN(C)C
InChI:
InChI=1S/C9H14N2O2S/c1-4-13-9(12)7-6-14-8(10-7)5-11(2)3/h6H,4-5H2,1-3H3
InChIKey:
WLZZKIFUEGPCKY-UHFFFAOYSA-N

Cite this record

CBID:67520 http://www.chembase.cn/molecule-67520.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-(dimethylaminomethyl)-4-thiazolecarboxylate
CAS Number
82586-66-1
MDL Number
MFCD06407645
PubChem SID
162033255
PubChem CID
2039211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2039211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3200647  LogD (pH = 7.4) 1.1587201 
Log P 1.1927371  Molar Refractivity 55.538 cm3
Polarizability 21.481634 Å3 Polar Surface Area 42.43 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle