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57677-80-2 molecular structure
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2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 18861
Molecular Formular: C11H9NO3S
Molecular Mass: 235.25906
Monoisotopic Mass: 235.03031415
SMILES and InChIs

SMILES:
c1(nc(sc1)c1ccc(cc1)OC)C(=O)O
Canonical SMILES:
COc1ccc(cc1)c1scc(n1)C(=O)O
InChI:
InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey:
OIBLFOXWCGIRIQ-UHFFFAOYSA-N

Cite this record

CBID:18861 http://www.chembase.cn/molecule-18861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(4-Methoxyphenyl)thiazole-4-carboxylic acid
2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
2-(4-Methoxyphenyl)thiazole-4-carboxylic acid
2-(4-甲氧基苯基)噻唑-4-羧酸
CAS Number
57677-80-2
MDL Number
MFCD03791177
PubChem SID
160982168
PubChem CID
2763565

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.177555  H Acceptors
H Donor LogD (pH = 5.5) 0.24123327 
LogD (pH = 7.4) -0.9072708  Log P 2.5425708 
Molar Refractivity 69.7154 cm3 Polarizability 23.275152 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 174°C expand Show data source
176 - 178 °C expand Show data source
Hydrophobicity(logP)
3.163 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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