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120444-74-8

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Basic Information
CAS No.: 120444-74-8
Name: N,N-Dimethyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]ethanamine (2E)-2-butenedioate
Article Data: 3
Molecular Structure:
Molecular Structure of 120444-74-8 (N,N-Dimethyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]ethanamine (2E)-2-butenedioate)
Formula: C20H31NO.C4H4O4
Molecular Weight: 417.546
Synonyms: Egyt 3886 (endo);but-2-enedioic acid; N,N-dimethyl-2-[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxy-ethanamine;Ethanamine, N,N-dimethyl-2-((1,7,7-trimethyl-2-phenylbicyclo(2.2.1)hept-2-yl)oxy)-, (1R-endo)-, (E)-2-butenedioate (1:1);N,N-dimethyl-2-{[(1R,2R,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy}ethanamine (2E)-but-2-enedioate;
Boiling Point: 375.2 °C at 760 mmHg
Flash Point: 110.6 °C
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Specification

The N,N-Dimethyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]ethanamine (2E)-2-butenedioate, with the CAS registry number 120444-74-8, is also called (E)-but-2-enedioic acid;N,N-dimethyl-2-[[(1R,3R,4R)-4,7,7-trimethyl-3-phenyl-3-bicyclo[2.2.1]heptanyl]oxy]ethanamine. And the molecular formula of the chemical is C24H35NO5.

The characteristics of N,N-Dimethyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]ethanamine (2E)-2-butenedioate are as followings: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.26; (7)ACD/KOC (pH 5.5): 3.16; (8)ACD/KOC (pH 7.4): 90.65; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Flash Point: 110.6 °C; (14)Enthalpy of Vaporization: 62.26 kJ/mol; (15)Boiling Point: 375.2 °C at 760 mmHg; (16)Vapour Pressure: 7.93E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.O([C@@]2(c1ccccc1)C[C@H]3CC[C@]2(C)C3(C)C)CCN(C)C
(2)InChI: InChI=1/C20H31NO.C4H4O4/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;5-3(6)1-2-4(7)8/h6-10,17H,11-15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19-,20-;/m1./s1
(3)InChIKey: RFQWRWCCNQNACG-TVWWZHKBBI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg)   Drugs of the Future. Vol. 15, Pg. 1174, 1990.
rat LD50 oral 1800mg/kg (1800mg/kg)   Drugs of the Future. Vol. 15, Pg. 1174, 1990.