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339010-09-2 molecular structure
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ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate

ChemBase ID: 42039
Molecular Formular: C12H12N2O2S
Molecular Mass: 248.30088
Monoisotopic Mass: 248.06194863
SMILES and InChIs

SMILES:
n1c(c2c(C(=O)OCC)cccc2)csc1N
Canonical SMILES:
CCOC(=O)c1ccccc1c1csc(n1)N
InChI:
InChI=1S/C12H12N2O2S/c1-2-16-11(15)9-6-4-3-5-8(9)10-7-17-12(13)14-10/h3-7H,2H2,1H3,(H2,13,14)
InChIKey:
CYDLESGWRDBHSX-UHFFFAOYSA-N

Cite this record

CBID:42039 http://www.chembase.cn/molecule-42039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
IUPAC Traditional name
ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
Synonyms
Ethyl 2-(2-amino-1,3-thiazol-4-yl)-benzenecarboxylate
ethyl 2-(2-amino-1,3-thiazol-4-yl)benzenecarboxylate
CAS Number
339010-09-2
MDL Number
MFCD00142010
PubChem SID
162046802
PubChem CID
2764233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.659523  H Acceptors
H Donor LogD (pH = 5.5) 2.8668795 
LogD (pH = 7.4) 2.880546  Log P 2.8807232 
Molar Refractivity 66.9782 cm3 Polarizability 26.447123 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
135 - 137 °C expand Show data source
135-137°C expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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