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57116-45-7

Basic Information
CAS No.: 57116-45-7
Name: 1-Aziridinepropanoicacid,1,1'-[2-[[3-(1-aziridinyl)-1-oxopropoxy]methyl]-2-(hydroxymethyl)-1,3-propanediyl]ester
Molecular Structure:
Molecular Structure of 57116-45-7 (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: IrritantXi
Risk Codes: 36-40
Safety: 26-27-36-45
Transport Information:
PSA: 108.16000
LogP: -1.47450
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  • Pentaerythritol-tris-(β-N-aziridinyl)propionate

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    57116-45-7

    Pentaerythritol-tris-(β-N-aziridinyl)propionate

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    Sufficient capacity, high main content Application:Used in organic synthesis; Catalytic agent; Petrochemical additive;

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  • Pentaerythritol tris[3-(1-aziridinyl)propionate] manufacture

  • Casno:

    57116-45-7

    Pentaerythritol tris[3-(1-aziridinyl)propionate] manufacture

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    Hangzhou ZeErRui Chemical Co., Ltd. located in Lingang industrial areas, our plant covers an area of 6000 square meters.ZeErRui dedicated to the development, production and marketing of chemicals. We have earned ourselves a good reputation at home an

    Hangzhou ZeErRui Chemical Co., Ltd. located in Lingang industrial areas, our plant covers an area of 6000 square meters.ZeErRui dedicated to the development, production and marketi

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  • Casno:

    57116-45-7

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  • Pentaerythritol tris[3-(1-aziridinyl)propionate]

  • Casno:

    57116-45-7

    Pentaerythritol tris[3-(1-aziridinyl)propionate]

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    High quality Application:Fenofibrate Intermediate

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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,