CAS No.5969-39-1,N,beta-Dimethylphenethylamine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5969-39-1
Name:	N,beta-Dimethylphenethylamine hydrochloride

Formula:	C₁₀H₁₆ClN
Molecular Weight:	185.69
Synonyms:	Benzeneethanamine,N,β-dimethyl-, hydrochloride (9CI);Phenethylamine, N,β-dimethyl-, hydrochloride (8CI);1-Methylamino-2-phenylpropanehydrochloride;N-Methyl-2-phenylpropylamine hydrochloride;
EINECS:	227-770-2
Melting Point:	138-140oC
Boiling Point:	209.8 °C at 760 mmHg
Flash Point:	81.4 °C
PSA:	12.03000
LogP:	3.20240

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Specification

The Benzeneethanamine, N,β-dimethyl-, hydrochloride (1:1), with the CAS registry number 5969-39-1, is also known as N,β-Dimethylphenethylamine hydrochloride. Its EINECS number is 227-770-2. This chemical's molecular formula is C₁₀H₁₆ClN and molecular weight is 185.69. What's more, its IUPAC name is N-methyl-2-phenylpropan-1-amine hydrochloride. Its classification code is Drug/Therapeutic Agent.

Physical properties of Benzeneethanamine, N,b-dimethyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -0.77; (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): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å²; (13)Flash Point: 81.4 °C; (14)Enthalpy of Vaporization: 44.61 kJ/mol; (15)Boiling Point: 209.8 °C at 760 mmHg; (16)Vapour Pressure: 0.199 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.N(CC(c1ccccc1)C)C
(2)Std. InChI: InChI=1S/C10H15N.ClH/c1-9(8-11-2)10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H
(3)Std. InChIKey: OQHDRLTXPGYYJN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	60mg/kg (60mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 280, 1946.
mouse	LD50	subcutaneous	540mg/kg (540mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 280, 1946.