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72126-78-4

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Basic Information
CAS No.: 72126-78-4
Name: N,N'-BIS[2-[5-(DIMETHYLAMINOMETHYL)FURFURYLTHIO]ETHYL]-2-NITRO-1,1-ETHENDIAMINE
Molecular Structure:
Molecular Structure of 72126-78-4 (N,N'-BIS[2-[5-(DIMETHYLAMINOMETHYL)FURFURYLTHIO]ETHYL]-2-NITRO-1,1-ETHENDIAMINE)
Formula: C22H35N5O4S2
Molecular Weight: 497.67
Synonyms: RANITIDINE IMPURITY A;N,N-BIS[2-[5-(DIMETHYLAMINOMETHYL)FURFURYLTHIO]ETHYL]-2-NITRO-1,1-ETHENDIAMINE;-1,1-ethenediamine;1,1-ethenediamine,n,n’-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thi;n,n’-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-2-nitro;o)ethyl)-2-nitro-;1,1-Ethenediamine, N,N-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-2-nitro-;Brn 5365805
Density: 1.206 g/cm3
Boiling Point: 598.6 °C at 760 mmHg
Flash Point: 315.8 °C
Hazard Symbols: Xn
Risk Codes: 37-42/43
Safety: 22-36/37
PSA: 153.24000
LogP: 4.72220
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Specification

This chemical is called 1,1-Ethenediamine, N,N'-bis[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-, and it's also named as N,N'-bis{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-nitroethene-1,1-diamine. With the molecular formula of C22H35N5O4S2, its molecular weight is 497.67. The CAS registry number of this chemical is 72126-78-4. Additionally, its classification code is Drug / Therapeutic Agent.

Other characteristics of the 1,1-Ethenediamine, N,N'-bis[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro- can be summarised as followings: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.03; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.04; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 135.66 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 137.6 cm3; (15)Molar Volume: 412.5 cm3; (16)Polarizability: 54.54×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.206 g/cm3; (19)Flash Point: 315.8 °C; (20)Enthalpy of Vaporization: 89.13 kJ/mol; (21)Boiling Point: 598.6 °C at 760 mmHg; (22)Vapour Pressure: 2.74E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)\C=C(\NCCSCc1oc(cc1)CN(C)C)NCCSCc2oc(cc2)CN(C)C
2.InChI: InChI=1/C22H35N5O4S2/c1-25(2)13-18-5-7-20(30-18)16-32-11-9-23-22(15-27(28)29)24-10-12-33-17-21-8-6-19(31-21)14-26(3)4/h5-8,15,23-24H,9-14,16-17H2,1-4H3
3.InChIKey: VTVSRHZKBPARSF-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 5mg/kg (5mg/kg)   Journal of Medicinal Chemistry. Vol. 35, Pg. 1102, 1992.