CAS No.62-13-5,Adrenalone hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	62-13-5
Name:	Adrenalone hydrochloride
Article Data:	3

Formula:	C₉H₁₁NO₃^.HCl
Molecular Weight:	217.652
Synonyms:	Acetophenone,3',4'-dihydroxy-2-(methylamino)-, hydrochloride (7CI,8CI);Adrenalonehydrochloride (6CI);Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-,hydrochloride (9CI);Adrenone hydrochloride;Kephrine hydrochloride;Styphnonasal;a-Methylamino-3,4-dihydroxyacetophenonehydrochloride;a-Methylamino-3',4'-dihydroxyacetophenonehydrochloride;
EINECS:	200-525-7
Melting Point:	244-249 °C (dec.)
Boiling Point:	405.6 °C at 760 mmHg
Flash Point:	199.1 °C
Solubility:	almost transparency
Safety:	22-24/25
PSA:	69.56000
LogP:	1.69280

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Specification

The Adrenalone hydrochloride with the cas number 62-13-5 is also called Kephrine hydrochloride. Both the systematic name and IUPAC name are 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone hydrochloride. Its EINECS registry number is 200-525-7. The molecular formula is C₉H₁₁NO₃^.HCl. This chemical should be stored at 2-8°C.

The properties of the chemical are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.39; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 11.57; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Enthalpy of Vaporization: 68.28 kJ/mol; (14)Vapour Pressure: 3.7×10^-7 mmHg at 25°C.

Uses: This chemical can react with 4-cyano-benzoyl chloride to product 4-cyano-N-[2-(3,4-dihydroxy-phenyl)-2-oxo-ethyl]-N-methyl-benzamide. This reaction needs reagent pyridine at Ambient temperature. The reaction time is 2.0 hours. The yield is 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(c1cc(O)c(O)cc1)CNC
(2)InChI: InChI=1/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H
(3)InChIKey: CSRRBDMYOUQTCO-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	902mg/kg (902mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 92, Pg. 369, 1948.
rat	LDLo	subcutaneous	80mg/kg (80mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 71, Pg. 62, 1941.