Basic information
- CAS
39137-13-8- Standard SMILES
CC(C(=O)O)N1C(=O)CSC1=S- InChIKey
STSZELICBFRQES-UHFFFAOYSA-N- Molecular formula
- C6H7NO3S2
- Average molar mass
- 205.3 g/mol
- Monoisotopic mass
- 204.98673543
Names & identifiers
- Preferred name
- 2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
- IUPAC
- 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
- English name
- 2-(4-Oxo-2-thioxo-3-thiazolidinyl)propionic acid, 95%
- Molecular formula
- C6H7NO3S2
- Molecular weight
- 205.25468
Names & synonyms
39137-13-82-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acidDTXSID80959941RefChem:458267DTXCID901387812887-671-02-(4-oxo-2-Thioxothiazolidin-3-yl)propanoic acid2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid2-(4-Oxo-2-thioxo-thiazolidin-3-yl)-propionic acidBRN 0155110Rodanin-3-alpha-propionic acidalpha-Methyl-4-oxo-2-thioxo-3-thiazolidineacetic acid
Show more names
3-Thiazolidineacetic acid, α-methyl-4-oxo-2-thioxo-2-(4-Oxo-2-thioxo-3-thiazolidinyl)propionic acid, 95%
3-Thiazolidineacetic acid, alpha-methyl-4-oxo-2-thioxo-BAS 00564739Oprea1_059522Oprea1_865954MLS000072686SCHEMBL34250423-alpha-carboxy ethyl rhodanineCHEMBL1384226
Database identifiers
- CAS
39137-13-8- PubChem CID
- 217657
- DTXSID
DTXSID80959941- ChEMBL
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Melting point
- 143 · 143-144 °C(Solv: benzene (71-43-2))
- Boiling point
- 369.1 · 369.1±44.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- 3.78 · 3.78±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers2 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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