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45521-09-3 molecular structure
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(4R)-1,3-thiazolidine-4-carboxylic acid

ChemBase ID: 150718
Molecular Formular: C4H7NO2S
Molecular Mass: 133.16888
Monoisotopic Mass: 133.01974947
SMILES and InChIs

SMILES:
C1[C@H](NCS1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CSCN1
InChI:
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKey:
DZLNHFMRPBPULJ-VKHMYHEASA-N

Cite this record

CBID:150718 http://www.chembase.cn/molecule-150718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-1,3-thiazolidine-4-carboxylic acid
IUPAC Traditional name
(4R)-1,3-thiazolidine-4-carboxylic acid
Synonyms
L-Thiaproline
L-4-Thiazolidinecarboxylic acid
(4S)-4-Thiazolidinecarboxylic Acid
(S)-4-Thiazolidinecarboxylic Acid
D-Thiazolidine-4-carboxylic Acid
D-Thiaproline
L-Thiazolidine-4-carboxylic acid
(R)-Thiazolidine-4-carboxylic acid
D-THIAZOLIDINE-4-CARBOXYLIC ACID
L-硫代脯氨酸
L-噻唑烷-4-羧酸
CAS Number
45521-09-3
34592-47-7
EC Number
252-106-3
MDL Number
MFCD00005212
Beilstein Number
81065
Merck Index
149445
PubChem SID
24900069
24899900
162244879
24889089
PubChem CID
93176

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5915701  H Acceptors
H Donor LogD (pH = 5.5) -2.683327 
LogD (pH = 7.4) -2.8394518  Log P -2.6825848 
Molar Refractivity 30.8241 cm3 Polarizability 12.540595 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
190-200 °C (dec.)(lit.) expand Show data source
192-200°C dec. expand Show data source
Optical Rotation
[α]20/D -101±2°, c = 1% in 1 M HCl expand Show data source
[α]20/D -141°, c = 1.3 in H2O expand Show data source
-141 (c=1.3 in water) expand Show data source
RTECS
XJ5425500 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H332-H335 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥99.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H7NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T27502 external link
Packaging
10, 100 g in poly bottle
Application
Used in peptide coupling reactions.1
Toronto Research Chemicals - T344205 external link
A thiazolidine derivative with inhibitory effects on blood platelet aggregation. It is used in studies as a ligand for the catalytic asymmetric reduction of ketones with borane.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Satake, M. et al.: Experientia, 45, 1110 (1989)
  • • Hanessain, S. et al.: Can. J. Chem., 80, 885 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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