1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, (Z)-2-butenedioate (1:1) supplier

Name
8-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (2E)-but-2-enedioate
EINECS
CAS No. 24868-62-0
Density
Solubility
Melting Point
Formula C₂₀H₂₄N₂O₇S
Boiling Point 549.1 °C at 760 mmHg
Molecular Weight 436.4788
Flash Point 285.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-, (Z)-2-butenedioate (1:1);1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, maleate (1:1) (8CI);but-2-enedioic acid; 8-(7,10-dioxabicyclo[4.4.0]deca-1,3,5-trien-9-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one;Y 3506;8-(1,4-Benzodioxan-2-ylmethyl)-3-oxo-1-thia-4,8-diazaspiro(4.5)decane maleate;
PSA
LogP

1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, (Z)-2-butenedioate (1:1) Specification

The 1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, (Z)-2-butenedioate (1:1) is an organic compound with the formula C₂₀H₂₄N₂O₇S. The IUPAC name of this chemical is 8-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (2E)-but-2-enedioate. With the CAS registry number 24868-62-0, it is also named as 8-(1,4-Benzodioxan-2-ylmethyl)-3-oxo-1-thia-4,8-diazaspiro(4.5)decane maleate.

Physical properties about 1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, (Z)-2-butenedioate (1:1) are: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): -1.19; (3)ACD/LogD (pH 7.4): 0.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.05; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 26.62; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 67.31 Å²; (12)Flash Point: 285.9 °C; (13)Enthalpy of Vaporization: 82.89 kJ/mol; (14)Boiling Point: 549.1 °C at 760 mmHg; (15)Vapour Pressure: 4.14E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.O=C1NC2(SC1)CCN(CC2)CC3Oc4ccccc4OC3
(2)InChI: InChI=1/C16H20N2O3S.C4H4O4/c19-15-11-22-16(17-15)5-7-18(8-6-16)9-12-10-20-13-3-1-2-4-14(13)21-12;5-3(6)1-2-4(7)8/h1-4,12H,5-11H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
(3)InChIKey: RZARKILFIUVZPH-WLHGVMLRBW
(4)Std. InChI: InChI=1S/C16H20N2O3S.C4H4O4/c19-15-11-22-16(17-15)5-7-18(8-6-16)9-12-10-20-13-3-1-2-4-14(13)21-12;5-3(6)1-2-4(7)8/h1-4,12H,5-11H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
(5)Std. InChIKey: RZARKILFIUVZPH-WLHGVMLRSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 500mg/kg (500mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 798, 1971.
mouse	LD50	intravenous	> 100mg/kg (100mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 798, 1971.

Product Name

8-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (2E)-but-2-enedioate

1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(1,4-benzodioxan-2-ylmethyl)-, (Z)-2-butenedioate (1:1) Specification

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