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822-82-2 molecular structure
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1,2-thiazole-4-carboxylic acid

ChemBase ID: 294467
Molecular Formular: C4H3NO2S
Molecular Mass: 129.13712
Monoisotopic Mass: 128.98844934
SMILES and InChIs

SMILES:
OC(=O)c1csnc1
Canonical SMILES:
OC(=O)c1csnc1
InChI:
InChI=1S/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
InChIKey:
PCXTYKGTWQCNJI-UHFFFAOYSA-N

Cite this record

CBID:294467 http://www.chembase.cn/molecule-294467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-thiazole-4-carboxylic acid
IUPAC Traditional name
1,2-thiazole-4-carboxylic acid
Synonyms
Isothiazole-4-carboxylic acid
4-ISOTHIAZOLECARBOXYLIC ACID
CAS Number
822-82-2
MDL Number
MFCD08704791
PubChem SID
180679998
PubChem CID
12430656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12430656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4126353  H Acceptors
H Donor LogD (pH = 5.5) -1.4791616 
LogD (pH = 7.4) -2.8003435  Log P 0.6004422 
Molar Refractivity 29.2552 cm3 Polarizability 10.641667 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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