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100311-17-9

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Basic Information
CAS No.: 100311-17-9
Name: 2-[(4-amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate
Molecular Structure:
Molecular Structure of 100311-17-9 (2-[(4-amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate)
Formula: C16H29N2O6PS
Molecular Weight: 408.453
Synonyms: WIN 3766;Benzoic acid, 4-amino-2-propoxythio-, s-(2-(diethylamino)ethyl) ester, hydrogen;Benzoic acid, 4-amino-2-propoxythio-, S-(2-(diethylamino)ethyl) ester, hydrogen phosphate;4-Amino-2-propoxythiobenzoic acid S-(2-(diethylamino)ethyl) ester hydrogen phosphate;
Boiling Point: 455.3 °C at 760 mmHg
Flash Point: 229.1 °C
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Specification

This chemical has the IUPAC name 2-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate. With the CAS registry number 100311-17-9, it is also known as Benzoic acid, 4-amino-2-propoxythio-, S-(2-(diethylamino)ethyl) ester, hydrogen phosphate. Moreover, its molecular formula is C16H29N2O6PS and its classification code is Drug / Therapeutic Agent.

Other characteristics of the 2-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate can be summarised as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 1.68; (8)ACD/KOC (pH 7.4): 18.93; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 54.84 Å2; (13)Flash Point: 229.1 °C; (14)Enthalpy of Vaporization: 71.5 kJ/mol; (15)Boiling Point: 455.3 °C at 760 mmHg; (16)Vapour Pressure: 1.78E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-]P(=O)(O)O.O=C(SCC[NH+](CC)CC)c1ccc(cc1OCCC)N
2.InChI: InChI=1/C16H26N2O2S.H3O4P/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;1-5(2,3)4/h7-8,12H,4-6,9-11,17H2,1-3H3;(H3,1,2,3,4)
3.InChIKey: CXAPPZVEGXVPKZ-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 697ug/kg (0.697mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Journal of Pharmacology and Experimental Therapeutics. Vol. 123, Pg. 269, 1958.