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545-82-4

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Basic Information
CAS No.: 545-82-4
Name: ODEPA
Molecular Structure:
Molecular Structure of 545-82-4 (ODEPA)
Formula: C8H16N3O2P
Molecular Weight: 217.208
Synonyms: Phosphineoxide, bis(1-aziridinyl)morpholino- (6CI,7CI,8CI);Bis(1-aziridinyl)morphinophosphino oxide;Bis(1-aziridinyl)morpholinophosphine oxide;MEPA;N,N'-Diethylene-N''-(3-oxapentamethylene)phosphoramide;N-(3-Oxapentamethylene)-N',N''-diethylenephosphoramide;NSC 745;ODEPA;Phosphine oxide, bis(1-aziridinyl)-4-morpholinyl-;
Density: 1.38 g/cm3
Boiling Point: 364.1 °C at 760 mmHg
Flash Point: 174 °C
PSA: 45.37000
LogP: -0.12840
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Specification

The IUPAC name of Morpholine, 4-(bis(1-aziridinyl)phosphinyl)- (9CI) is 4-[bis(aziridin-1-yl)phosphoryl]morpholine. With the CAS registry number 545-82-4, it is also named as Phosphine oxide, bis(1-aziridinyl)-4-morpholinyl-. In addition, its molecular formula is C8H16N3O2P and molecular weight is 217.2053.

The other characteristics of Morpholine, 4-(bis(1-aziridinyl)phosphinyl)- (9CI) can be summarized as: (1)ACD/LogP: -1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.25; (8)ACD/KOC (pH 7.4): 6.26; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.37 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 53.08 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 21.04×10-24cm3; (17)Surface Tension: 57.8 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 174 °C; (20)Enthalpy of Vaporization: 61.02 kJ/mol; (21)Boiling Point: 364.1 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=P(N1CC1)(N2CCOCC2)N3CC3
(2)InChI: InChI=1/C8H16N3O2P/c12-14(9-1-2-9,10-3-4-10)11-5-7-13-8-6-11/h1-8H2
(3)InChIKey: NFDXGVFXQUFNQW-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H16N3O2P/c12-14(9-1-2-9,10-3-4-10)11-5-7-13-8-6-11/h1-8H2
(5)Std. InChIKey: NFDXGVFXQUFNQW-UHFFFAOYSA-N