CAS 875-97-8 2,4-Dioxo-5-thiazolidineacetic acid (HCID 645030)

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Basic information

CAS: 875-97-8
Standard SMILES: O=C(O)CC1SC(=O)NC1=O
InChIKey: NYOCHSASHNVXRM-UHFFFAOYSA-N
Molecular formula: C5H5NO4S
Average molar mass: 175.16 g/mol
Monoisotopic mass: 174.99392881

Names & identifiers

Preferred name: 2,4-Dioxo-5-thiazolidineacetic acid
IUPAC: 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
English name: 2-[(5S)-2,4-dioxothiazolidin-5-yl]acetate
Molecular formula: C5H5NO4S
Molecular weight: 175.16

Names & synonyms

875-97-85-Thiazolidineacetic acid, 2,4-dioxo-(2,4-Dioxothiazolidin-5-yl)acetic acid2,4-Dioxo-5-thiazolidineacetic acid70M59F803X5-Thiazoleacetic acid, 2,4-dihydroxy-5-Thiazoleacetic acid, 2,3-dihydro-4-hydroxy-2-oxo-NSC-605482,3-Dihydro-4-hydroxy-2-oxo-5-thiazoleacetic acidRefChem:10597992-(2,4-Dihydroxythiazol-5-yl)acetic acid(2,4-Dioxo-thiazolidin-5-yl)-acetic acid

Show more names

2-[(5S)-2,4-dioxothiazolidin-5-yl]acetate2-(2,4-dioxythiazolealkane-5-yl)acetic acid2-(2,4-Dioxo-1,3-thiazolidin-5-yl)aceticacid(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid(SALTDATA: FREE)

2-(2,4-dioxothiazolidin-5-yl)acetic acid(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acidMFCD01165868UNII-70M59F803XChemDiv2_004927Oprea1_358785HMS2307N06

Database identifiers

CAS: 875-97-8
PubChem CID: 645030
DTXSID: DTXSID00349401
ChEMBL: CHEMBL1598295
UNII: 70M59F803X
Nikkaji: J1.418.813D

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 164 · 164-167 °C
Boiling point: 489.3 · 489.3±18.0 °C(Predicted)
Density: 1.6 · 1.600±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.78 · 3.78±0.10(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C5H5NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h2H,1H2,(H,7,8)(H,6,9,10)
InChIKey: NYOCHSASHNVXRM-UHFFFAOYSA-N
SMILES: O=C(SC1CC(O)=O)NC1=O
FDA UNII: 70 M59F803X · 70M59F803X
UNSPSC Code: 12352106 · 12352106
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261-P304-P340-P332-P313-P305-P351-P338-P337-P405
WGK Germany

Safety & regulation

Safety data

wgk: 3
hs_code: 2934100090
Signal word: Warning
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P280-P261-P304-P340-P332-P313-P305-P351-P338-P337-P405