Thiaproline zwitterion
Basic information
- CAS
444-27-9- Standard SMILES
O=C([O-])C1CSC[NH2+]1- InChIKey
DZLNHFMRPBPULJ-UHFFFAOYSA-N- Molecular formula
- C4H7NO2S
- Average molar mass
- 133.17 g/mol
- Monoisotopic mass
- 133.01974964
Overview
Thioproline zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has a role as an antioxidant and an antidote. It is a tautomer of a thioproline.
Names & identifiers
- Preferred name
- Thiaproline zwitterion
- IUPAC
- 1,3-thiazolidin-3-ium-4-carboxylate
- English name
- Thiazolidine-4-carboxylic acid
- Molecular formula
- C4H7NO2S
- Molecular weight
- 133.17
Names & synonyms
thiaproline zwitterionthioproline zwitterionthiazolidinium-4-carboxylateCHEBI:133584TIMONACICTHIOPROLINETimonacic Acidt-4caDL-ThcDetoxepanorgamemnsc25855
Show more names
Hepaldineusafa-3701
Database identifiers
- CAS
444-27-9- PubChem CID
- 5081328
- DTXSID
DTXSID9023675- ChEBI
CHEBI:133584
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 196.5 °C · 196.5°C
- Boiling point
- 350.3 · 350.3±37.0 °C(Predicted)
- Density
- 1.226 · 1.226 (estimate)
- refractive index
- 1.548 · 1.5480 (estimate)
- storage temp.
- Room Temperature
- solubility
- DMSO (Slightly), Water (Slightly)
- form
- solid
- pka
- 2.09 · 2.09±0.20(Predicted)
- color
- White to off-white
- Water Solubility
- 29.3 g/L · 29.3g/L(21 ºC)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
- InChIKey
- DZLNHFMRPBPULJ-UHFFFAOYSA-N
- SMILES
- S1CC(C(O)=O)NC1
- CAS DataBase Reference
- 444 · 444-27-9(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- ridadr
- 2811
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301-H312+H332-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Useshepatoprotectant
UsesTimonacic is a derivative of Proline (P756050), a cyclic nonessential amino acid. Timonacic is a research molecule of interest with potential antineoplastic activities by acting on the cell membrane of tumour cells and causing reverse transformation to normal cells.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…