CAS No.72050-78-3,N,N,2-trimethyl-3,4-diphenyl-3-(propanoyloxy)butan-1-aminium naphthalene-2-sulfonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	72050-78-3
Name:	N,N,2-trimethyl-3,4-diphenyl-3-(propanoyloxy)butan-1-aminium naphthalene-2-sulfonate

Formula:	C₃₂H₃₇NO₅S
Molecular Weight:	547.7049
Synonyms:	dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxy-butyl)azanium; naphthalene-2-sulfonate;2-Naphthalenesulfonic acid, compd. with 3-(dimethylamino)-2-methyl-1-phenyl-1-(phenylmethyl)propyl propanoate (1:1);2-Butanol, 4-(dimethylamino)-3-methyl-1,2-diphenyl-, propionate (ester), napsylate;Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester), 2-naphthalenesulfonate;2-Naphthalenesulfonic acid, compd. with 4-(dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (1:1);2-BUTANOL, 4-(DIMETHYLAMINO)-3-METHYL-1,2-DIPHENYL-, PROPIONATE (ester), NAPSYLA;
Boiling Point:	444°C at 760 mmHg
Flash Point:	130.6°C
Safety:	Human systemic effects by ingestion: dermatitis. An experimental teratogen. Other experimental reproductive effects. See also d-PROPOXYPHENE HYDROCHLORIDE.
PSA:	92.29000
LogP:	7.44280

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Specification

Dextropropoxyphene Napsylate, its cas register number is 72050-78-3. It also can be called 2-Butanol, 4-(dimethylamino)-3-methyl-1,2-diphenyl-, propionate (ester), napsylate; Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester), 2-naphthalenesulfonate; and 2-Naphthalenesulfonic acid, compd. with 3-(dimethylamino)-2-methyl-1-phenyl-1-(phenylmethyl)propyl propanoate (1:1).

Physical properties about this Dextropropoxyphene Napsylate are: (1)ACD/LogP: 5.441; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 8.01; (6)ACD/BCF (pH 7.4): 133.16; (7)ACD/KOC (pH 5.5): 21.64; (8)ACD/KOC (pH 7.4): 359.83; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 9; (11)Flash Point: 130.6 °C; (12)Enthalpy of Vaporization: 70.17 kJ/mol; (13)Boiling Point: 444 °C at 760 mmHg; (14)Vapour Pressure: 4.43E-08 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);
(2)InChIKey=VZPXFHVJUUSVLH-UHFFFAOYSA-N;
(3)Smilesc1([C@@](Cc2ccccc2)([C@@H](C[NH+](C)C)C)OC(CC)=O)ccccc1.c12c(ccc(c1)S(=O)(=O)[O-])cccc2

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	28mg/kg/1W (28mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	British Medical Journal. Vol. 2, Pg. 674, 1977.