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91711-96-5 molecular structure
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ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

ChemBase ID: 804437
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
s1c(nc(c1)C(=O)OCC)CN
Canonical SMILES:
CCOC(=O)c1csc(n1)CN
InChI:
InChI=1S/C7H10N2O2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3,8H2,1H3
InChIKey:
QMHYMKXHCPPBIN-UHFFFAOYSA-N

Cite this record

CBID:804437 http://www.chembase.cn/molecule-804437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
Synonyms
ETHYL 2-(AMINOMETHYL)-1,3-THIAZOLE-4-CARBOXYLATE
CAS Number
91711-96-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21406 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21406 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.664352  LogD (pH = 7.4) -0.025093907 
Log P 0.37710872  Molar Refractivity 45.4687 cm3
Polarizability 17.827631 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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