CAS No.57116-45-7,1-Aziridinepropanoicacid,1,1'-[2-[[3-(1-aziridinyl)-1-oxopropoxy]methyl]-2-(hydroxymethyl)-1,3-propanediyl]ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57116-45-7
Name:	1-Aziridinepropanoicacid,1,1'-[2-[[3-(1-aziridinyl)-1-oxopropoxy]methyl]-2-(hydroxymethyl)-1,3-propanediyl]ester

Formula:	C₂₀H₃₃N₃O₇
Molecular Weight:	427.49
Synonyms:	1-Aziridinepropanoicacid, 2-[[3-(1-aziridinyl)-1-oxopropoxy]methyl]-2-(hydroxymethyl)-1,3-propanediylester (9CI);Pentaerythritol tris(3-aziridinopropionate);Pentaerythritoltris[3-(1-aziridinyl)propionate];Pentaerythritoltris-b-(aziridinyl) propionate;TAZO;Xama 7;
EINECS:	260-568-2
Density:	1.3 g/cm³
Melting Point:
Boiling Point:	542.3 °C at 760 mmHg
Flash Point:	281.8 °C
Solubility:
Appearance:
Hazard Symbols:	Xi
Risk Codes:	36-40
Safety:	26-27-36-45
Transport Information:
PSA:	108.16000
LogP:	-1.47450

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Specification

The Pentaerythritol tris[3-(1-aziridinyl)propionate], with the CAS registry number 57116-45-7 and EINECS registry number 260-568-2, has the systematic name of 3-{[3-(aziridin-1-yl)propanoyl]oxy}-2-({[3-(aziridin-1-yl)propanoyl]oxy}methyl)-2-(hydroxymethyl)propyl 3-(aziridin-1-yl)propanoate. And the molecular formula of the chemical is C₂₀H₃₃N₃O₇.

The characteristics of Pentaerythritol tris[3-(1-aziridinyl)propionate] are as followings: (1)ACD/LogP: -0.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.56; (4)ACD/LogD (pH 7.4): -1.09; (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): 4.66; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 97.16 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 106.14 cm³; (15)Molar Volume: 328.6 cm³; (16)Polarizability: 42.07×10^-24cm³; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 281.8 °C; (20)Enthalpy of Vaporization: 94.34 kJ/mol; (21)Boiling Point: 542.3 °C at 760 mmHg; (22)Vapour Pressure: 5.04E-14 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, and may cause carcinogenic effect. Therefore, you had better take the following instructions: Wear suitable protective clothing, and take off immediately all contaminated clothing after dealing with it. What's more, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Besides, if in case of accident or you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN2CC2)CCN3CC3
(2)InChI: InChI=1/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2
(3)InChIKey: KAPCRJOPWXUMSQ-UHFFFAOYAK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	16mL/kg (16mL/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES	National Technical Information Service. Vol. OTS0534712,
rat	LD50	oral	4920uL/kg (4.92mL/kg)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES	National Technical Information Service. Vol. OTS0534712,