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34859-65-9 molecular structure
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ethyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate

ChemBase ID: 26789
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
c1(c(snc1C)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)snc1C
InChI:
InChI=1S/C7H10N2O2S/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3
InChIKey:
ZDGBWOZFPKNORL-UHFFFAOYSA-N

Cite this record

CBID:26789 http://www.chembase.cn/molecule-26789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
Synonyms
Ethyl 5-amino-3-methylisothiazole-4-carboxylate 97%
Ethyl 5-amino-3-methylisothiazole-4-carboxylate
CAS Number
34859-65-9
MDL Number
MFCD00097916
PubChem SID
160990096
PubChem CID
2820511

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.268863  H Acceptors
H Donor LogD (pH = 5.5) 1.4140415 
LogD (pH = 7.4) 1.4214886  Log P 1.4215844 
Molar Refractivity 47.2247 cm3 Polarizability 17.385765 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-114.5°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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