2-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate supplier

Name
2-[(4-amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate
EINECS
CAS No. 100311-17-9
Density
Solubility
Melting Point
Formula C₁₆H₂₉N₂O₆PS
Boiling Point 455.3 °C at 760 mmHg
Molecular Weight 408.453
Flash Point 229.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA
LogP

2-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate 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.

Product Name

2-[(4-amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate

2-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethanaminium dihydrogen phosphate Specification

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