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113366-46-4 molecular structure
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2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 143832
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
CCc1nc(c(s1)C(=O)O)C
Canonical SMILES:
CCc1nc(c(s1)C(=O)O)C
InChI:
InChI=1S/C7H9NO2S/c1-3-5-8-4(2)6(11-5)7(9)10/h3H2,1-2H3,(H,9,10)
InChIKey:
RIJXYOPYBANALA-UHFFFAOYSA-N

Cite this record

CBID:143832 http://www.chembase.cn/molecule-143832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
CAS Number
113366-46-4
MDL Number
MFCD08458316
PubChem SID
162238049
PubChem CID
13835292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13835292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1185808  H Acceptors
H Donor LogD (pH = 5.5) -1.0055984 
LogD (pH = 7.4) -2.0862513  Log P 1.2619852 
Molar Refractivity 41.9658 cm3 Polarizability 15.911078 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 167°C expand Show data source
Hydrophobicity(logP)
1.858 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00267 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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