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67254-81-3

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Basic Information
CAS No.: 67254-81-3
Name: Peradoxime
Molecular Structure:
Molecular Structure of 67254-81-3 (Peradoxime)
Formula: C22H29N3O4
Molecular Weight: 399.49
Synonyms: Peradoxime;
Density: 1.167g/cm3
Boiling Point: 579.012 °C at 760 mmHg
Flash Point: 303.976 °C
PSA: 66.76000
LogP: 2.24030
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Specification

The Peradoxime with the cas number 67254-81-3 is also called Benzaldehyde,3-methoxy-, O-[2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]oxime. Both the systematic name and IUPAC name are 1-[(E)-(3-methoxyphenyl)methylideneamino]oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol. Its molecular formula is C22H29N3O4.

The properties of the chemical are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 78; (6)ACD/BCF (pH 7.4): 1426; (7)ACD/KOC (pH 5.5): 319; (8)ACD/KOC (pH 7.4): 5837; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 111.907 cm3; (15)Molar Volume: 342.34 cm3; (16)Polarizability: 44.363×10-24cm3; (17)Surface Tension: 42.781 dyne/cm; (18)Enthalpy of Vaporization: 91.138 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(CN2CCN(c1ccccc1OC)CC2)CO\N=C\c3cccc(OC)c3
(2)InChI: InChI=1/C22H29N3O4/c1-27-20-7-5-6-18(14-20)15-23-29-17-19(26)16-24-10-12-25(13-11-24)21-8-3-4-9-22(21)28-2/h3-9,14-15,19,26H,10-13,16-17H2,1-2H3/b23-15+
(3)InChIKey: QSOFMSXQETVQGE-HZHRSRAPBW