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34272-64-5 molecular structure
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2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid

ChemBase ID: 150702
Molecular Formular: C6H7NO2S2
Molecular Mass: 189.25528
Monoisotopic Mass: 188.99182047
SMILES and InChIs

SMILES:
Cc1c(sc(n1)S)CC(=O)O
Canonical SMILES:
Cc1nc(sc1CC(=O)O)S
InChI:
InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
InChIKey:
KYBOCQHDFLVQIB-UHFFFAOYSA-N

Cite this record

CBID:150702 http://www.chembase.cn/molecule-150702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid
IUPAC Traditional name
(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid
Synonyms
2-Mercapto-4-methyl-5-thiazoleacetic acid
(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid
2-巯基-4-甲基-5-噻唑乙酸
CAS Number
34272-64-5
EC Number
251-905-4
MDL Number
MFCD01750430
PubChem SID
24874264
162244863
PubChem CID
3035180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3035180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.862373  H Acceptors
H Donor LogD (pH = 5.5) -0.34951803 
LogD (pH = 7.4) -2.2908459  Log P 1.3110536 
Molar Refractivity 44.4327 cm3 Polarizability 17.24163 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
206 - 207°C expand Show data source
207 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
0.801 expand Show data source
RTECS
XJ1921000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522317 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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