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16310-13-7 molecular structure
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1,3-thiazolidine-2-carboxylic acid

ChemBase ID: 70271
Molecular Formular: C4H7NO2S
Molecular Mass: 133.16888
Monoisotopic Mass: 133.01974947
SMILES and InChIs

SMILES:
S1C(NCC1)C(=O)O
Canonical SMILES:
OC(=O)C1NCCS1
InChI:
InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)
InChIKey:
ULSZVNJBVJWEJE-UHFFFAOYSA-N

Cite this record

CBID:70271 http://www.chembase.cn/molecule-70271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-thiazolidine-2-carboxylic acid
IUPAC Traditional name
1,3-thiazolidine-2-carboxylic acid
Synonyms
Thiadiazole-2-carboxylic acid
1,3-Thiazolane-2-carboxylic acid
1,3-Thiazolidine-2-carboxylic acid
Thiazolidine-2-carboxylic acid
beta-Thiaproline
Thiazolidine-2-carboxylic acid
噻唑烷-2-甲酸
CAS Number
16310-13-7
65126-70-7
EC Number
000-000-0
MDL Number
MFCD00068005
Beilstein Number
112783
PubChem SID
24870454
162035994
PubChem CID
42486

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.407005  H Acceptors
H Donor LogD (pH = 5.5) -2.4591315 
LogD (pH = 7.4) -2.6167521  Log P -2.4580314 
Molar Refractivity 30.9886 cm3 Polarizability 12.54444 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176 °C(lit.) expand Show data source
176°C expand Show data source
ca 184°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C4H7NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467995 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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