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40004-69-1 molecular structure
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2-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 64981
Molecular Formular: C5H5NO2S
Molecular Mass: 143.1637
Monoisotopic Mass: 143.00409941
SMILES and InChIs

SMILES:
s1c(cnc1C)C(=O)O
Canonical SMILES:
Cc1ncc(s1)C(=O)O
InChI:
InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey:
QCXCIYPOMMIBHO-UHFFFAOYSA-N

Cite this record

CBID:64981 http://www.chembase.cn/molecule-64981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-Methylthiazole-5-carboxylic acid
2-Methyl-5-thiazolecarboxylic acid
2-Methyl-1,3-thiazole-5-carboxylic acid
CAS Number
40004-69-1
MDL Number
MFCD01760300
PubChem SID
162030720
PubChem CID
98845

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2831264  H Acceptors
H Donor LogD (pH = 5.5) -1.6908926 
LogD (pH = 7.4) -2.8922374  Log P 0.40007612 
Molar Refractivity 32.7474 cm3 Polarizability 12.362848 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
209 - 211°C expand Show data source
Hydrophobicity(logP)
1.13 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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