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14527-41-4 molecular structure
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1,3-thiazole-5-carboxylic acid

ChemBase ID: 58407
Molecular Formular: C4H3NO2S
Molecular Mass: 129.13712
Monoisotopic Mass: 128.98844934
SMILES and InChIs

SMILES:
s1c(cnc1)C(=O)O
Canonical SMILES:
OC(=O)c1cncs1
InChI:
InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
InChIKey:
YZVFSQQHQPPKNX-UHFFFAOYSA-N

Cite this record

CBID:58407 http://www.chembase.cn/molecule-58407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
1,3-thiazole-5-carboxylic acid
Synonyms
1,3-Thiazole-5-carboxylic acid
5-Thiazolecarboxylic acid
Thiazole-5-carboxylic acid
1,3-Thiazole-5-carboxylic acid 97%
CAS Number
14527-41-4
MDL Number
MFCD03428539
PubChem SID
162063170
PubChem CID
84494

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2071989  H Acceptors
H Donor LogD (pH = 5.5) -1.853177 
LogD (pH = 7.4) -3.0229933  Log P 0.42206094 
Molar Refractivity 28.3067 cm3 Polarizability 10.634167 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
169 - 171°C expand Show data source
202-206°C expand Show data source
Hydrophobicity(logP)
0.631 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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