CAS No.31249-95-3,1,4,10-Trioxa-7,13-diazacyclopentadecane Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	31249-95-3
Name:	1,4,10-Trioxa-7,13-diazacyclopentadecane
Article Data:	15

Formula:	C₁₀H₂₂N₂O₃
Molecular Weight:	218.296
Synonyms:	4,7,13-Trioxa-1,10-diazacyclopentadecane;
EINECS:	250-530-3
Density:	0.943 g/cm³
Melting Point:	88-91 ºC
Boiling Point:	355.9 °C at 760 mmHg
Flash Point:	144.5 °C
Solubility:		transparent to off-white flakes
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	51.75000
LogP:	-0.11340

Raw Materials

112-27-6

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Specification

This product is an organic compound with the formula C₁₀H₂₂N₂O₃. The IUPAC name of this chemical is 1,4,10-Trioxa-7,13-diazacyclopentadecane. With the CAS registry number 31249-95-3, it is also named as 4,7,13-Trioxa-1,10-diazacyclopentadecane. It belongs to the product categories of FDG Chemicals; Azacrown Ethers; Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry. Its EINECS registry number is 250-530-3. In addition, the molecular weight is 218.2933.

Physical properties about this chemical are: (1)ACD/LogP: -2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.39; (4)ACD/LogD (pH 7.4): -4.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.17 Å²; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 57.62 cm³; (15)Molar Volume: 231.2 cm³; (16)Polarizability: 22.84×10^-24 cm³; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.943 g/cm³; (19)Flash Point: 144.5 °C; (20)Enthalpy of Vaporization: 60.11 kJ/mol; (21)Boiling Point: 355.9 °C at 760 mmHg; (22)Vapour Pressure: 3.04E-05 mmHg at 25 °C.

Preparation of 1,4,10-Trioxa-7,13-diazacyclopentadecane: this chemical can be prepared by 1,4,10-Trioxa-7,13-diaza-cyclopentadecane-8,12-dione. This reaction needs reagent Lithium aluminium hydride (LAH) and solvent Tetrahydrofuran at the condition of heating. In addition, the reaction time is 24 hours and the yield is 85%.

1,4,10-Trioxa-7,13-diazacyclopentadecane can be prepared by 1,4,10-Trioxa-7,13-diaza-cyclopentadecane-8,12-dione

Use of 1,4,10-Trioxa-7,13-diazacyclopentadecane: it is used to produce other chemicals. For example, it is used to produce 7,13-Bis-thiazol-2-yl-1,4,10-trioxa-7,13-diaza-cyclopentadecane. The reaction occurs with reagent NEt₃ and solvent Tetrahydrofuran. This reaction will occur at temperature of 100 °C for 5 days. The yield is 89%.

1,4,10-Trioxa-7,13-diazacyclopentadecane is used to produce 7,13-Bis-thiazol-2-yl-1,4,10-trioxa-7,13-diaza-cyclopentadecane

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O1CCNCCOCCNCCOCC1
(2) InChI: InChI=1/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2
(3) InChIKey: STHIZMRUXPMSCW-UHFFFAOYAB