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10271-85-9 molecular structure
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1,2-thiazole-5-carboxylic acid

ChemBase ID: 279494
Molecular Formular: C4H3NO2S
Molecular Mass: 129.13712
Monoisotopic Mass: 128.98844934
SMILES and InChIs

SMILES:
c1(C(=O)O)sncc1
Canonical SMILES:
OC(=O)c1ccns1
InChI:
InChI=1S/C4H3NO2S/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
InChIKey:
GGYXPOOZYZHPLB-UHFFFAOYSA-N

Cite this record

CBID:279494 http://www.chembase.cn/molecule-279494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-thiazole-5-carboxylic acid
IUPAC Traditional name
1,2-thiazole-5-carboxylic acid
Synonyms
1,2-thiazole-5-carboxylic acid
Isothiazole-5-carboxylic acid
CAS Number
10271-85-9
MDL Number
MFCD07369964
PubChem SID
164335404
PubChem CID
5200404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5200404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1929467  H Acceptors
H Donor LogD (pH = 5.5) -1.5554255 
LogD (pH = 7.4) -2.7145984  Log P 0.7328816 
Molar Refractivity 29.0393 cm3 Polarizability 10.647678 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.856 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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