Basic information
- CAS
617697-35-5- Standard SMILES
O=C(O)CCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S- InChIKey
VXLQFCCUWRYGDS-LGMDPLHJSA-N- Molecular formula
- C23H22N4O5S2
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.10316216
Names & identifiers
- Preferred name
- 6-((5Z)-5-((2-((2-Furylmethyl)amino)-4-oxo-4H-pyrido(1,2-A)pyrimidin-3-Y L)methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)hexanoic acid
- IUPAC
- 6-[(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
- English name
- SALOR-INT L442208-1EA
- Molecular formula
- C23H22N4O5S2
- Molecular weight
- 498.58
Names & synonyms
617697-35-56-((5Z)-5-((2-((2-Furylmethyl)amino)-4-oxo-4H-pyrido(1,2-A)pyrimidin-3-Y L)methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)hexanoic acid6-[(5Z)-5-({2-[(2-FURYLMETHYL)AMINO]-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-3-Y L}METHYLENE)-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL]HEXANOIC ACIDRefChem:538940644-444-9(Z)-6-(5-((2-((furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid1431521-05-96-(5-((2-((Furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid6-[(5Z)-5-[(2-{[(furan-2-yl)methyl]amino}-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid6-[(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acidSCHEMBL18770907STK813454
Show more names
SALOR-INT L442208-1EA3-Thiazolidinehexanoic acid, 5-[[2-[(2-furanylmethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-4-oxo-2-thioxo-
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Boiling point
- 613.421 · 613.421±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.474 · 1.474±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.732 · 4.732±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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