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MFCD06251745 molecular structure
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ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate

ChemBase ID: 73856
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
n1c(NC)scc1C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)NC
InChI:
InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4-12-7(8-2)9-5/h4H,3H2,1-2H3,(H,8,9)
InChIKey:
FPJZLOPPFYUYAQ-UHFFFAOYSA-N

Cite this record

CBID:73856 http://www.chembase.cn/molecule-73856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
Synonyms
2-Methylamino-1,3-thiazole-4-carboxylic acid ethyl ester
Ethyl 2-methylamino-1,3-thiazole-4-carboxylate
ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
MDL Number
MFCD06251745
PubChem SID
162038775
PubChem CID
19611072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19611072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.05974  H Acceptors
H Donor LogD (pH = 5.5) 1.3351815 
LogD (pH = 7.4) 1.3352017  Log P 1.335202 
Molar Refractivity 47.3354 cm3 Polarizability 17.458569 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Hydrophobicity(logP)
1.284 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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