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4448-96-8

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Basic Information
CAS No.: 4448-96-8
Name: Solypertine
Molecular Structure:
Molecular Structure of 4448-96-8 (Solypertine)
Formula: C22H25N3O3
Molecular Weight: 379.459
Synonyms: 7-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-5H-[1,3]dioxolo[4,5-f]indole;5H-1,3-dioxolo[4,5-f]indole, 7-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-;Solypertine;Solipertina [Spanish];Solypertinum [Latin];
Density: 1.27 g/cm3
Boiling Point: 576.8 °C at 760 mmHg
Flash Point: 302.6 °C
PSA: 49.96000
LogP: 3.27280
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Specification

The Solypertine, with the CAS registry number 4448-96-8, has the systematic name and IUPAC name of 7-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-5H-[1,3]dioxolo[4,5-f]indole. And the molecular formula of the chemical is C22H25N3O3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 7.08; (6)ACD/BCF (pH 7.4): 190.4; (7)ACD/KOC (pH 5.5): 48.92; (8)ACD/KOC (pH 7.4): 1316.04; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.1 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 108.95 cm3; (15)Molar Volume: 298.6 cm3; (16)Polarizability: 43.19×10-24cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 302.6 °C; (20)Enthalpy of Vaporization: 86.36 kJ/mol; (21)Boiling Point: 576.8 °C at 760 mmHg; (22)Vapour Pressure: 2.65E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1c3c(OC1)cc2ncc(c2c3)CCN5CCN(c4ccccc4OC)CC5
(2)InChI: InChI=1/C22H25N3O3/c1-26-20-5-3-2-4-19(20)25-10-8-24(9-11-25)7-6-16-14-23-18-13-22-21(12-17(16)18)27-15-28-22/h2-5,12-14,23H,6-11,15H2,1H3
(3)InChIKey: GIWODWVYEOAGQV-UHFFFAOYAY

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 31mg/kg (31mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 139, 1972.
mouse LD50 oral 158mg/kg (158mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 139, 1972.