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118452-04-3 molecular structure
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methyl 2-amino-1,3-thiazole-4-carboxylate

ChemBase ID: 64123
Molecular Formular: C5H6N2O2S
Molecular Mass: 158.17834
Monoisotopic Mass: 158.01499844
SMILES and InChIs

SMILES:
c1(nc(sc1)N)C(=O)OC
Canonical SMILES:
COC(=O)c1csc(n1)N
InChI:
InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3,(H2,6,7)
InChIKey:
WYVZZWKIKAKUKV-UHFFFAOYSA-N

Cite this record

CBID:64123 http://www.chembase.cn/molecule-64123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-1,3-thiazole-4-carboxylate
IUPAC Traditional name
methyl 2-amino-1,3-thiazole-4-carboxylate
Synonyms
Methyl 2-aminothiazole-4-carboxylate
Methyl 2-amino-1,3-thiazole-4-carboxylate
2-Amino-4-thiazolecarboxylic Acid Methyl Ester
2-Amino-1,3-thiazole-4-carboxylic Acid Methyl Ester
Methyl 2-Aminothioazole-4-carboxylate
CAS Number
118452-04-3
MDL Number
MFCD00622441
PubChem SID
162029862
PubChem CID
840099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.047598  H Acceptors
H Donor LogD (pH = 5.5) 0.67643327 
LogD (pH = 7.4) 0.6766867  Log P 0.6766899 
Molar Refractivity 37.0934 cm3 Polarizability 13.829633 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)
Solubility
Water expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
165 - 168°C expand Show data source
165-168°C expand Show data source
174-178°C expand Show data source
Hydrophobicity(logP)
-0.06 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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