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162651-09-4 molecular structure
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2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 16128
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
c1(c(nc(s1)NCC)C)C(=O)O
Canonical SMILES:
CCNc1nc(c(s1)C(=O)O)C
InChI:
InChI=1S/C7H10N2O2S/c1-3-8-7-9-4(2)5(12-7)6(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey:
IKCWFYCMZBNCKA-UHFFFAOYSA-N

Cite this record

CBID:16128 http://www.chembase.cn/molecule-16128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-(Ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
2-Ethylamino-4-methyl-thiazole-5-carboxylic acid
CAS Number
162651-09-4
MDL Number
MFCD04035287
PubChem SID
160979435
PubChem CID
1132724

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.0672672  Molar Refractivity 47.3139 cm3
Polarizability 17.149002 Å3 Polar Surface Area 62.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9037297  H Acceptors
H Donor LogD (pH = 5.5) -0.547901 
LogD (pH = 7.4) -2.1512067 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171 - 173°C expand Show data source
Hydrophobicity(logP)
1.906 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00568 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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