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879669-95-1

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Basic Information
CAS No.: 879669-95-1
Name: α-Methylamino-valerophenone, hydrochloride
Molecular Structure:
Molecular Structure of 879669-95-1 (α-Methylamino-valerophenone, hydrochloride)
Formula: C12H17NO·HCl 
Molecular Weight: 227.7
Synonyms: 2-(Methylamino)-1-phenylpentan-1-one, hydrochloride;1-Pentanone, 2-(methylamino)-1-phenyl-, hydrochloride (1:1);1-Phenyl-2-(methylamino)pentan-1-one, hydrochloride;Pentedrone Hydrochloride;
EINECS: N/A
Density: 0.975 g/cm3
Melting Point: 182-184 °C
Boiling Point: 289.371 °C at 760 mmHg
Flash Point: 107.223 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 29.10000
LogP: 3.45030
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Specification

The α-Methylamino-valerophenone, hydrochloride, with the CAS registry number 879669-95-1, is also known as 2-(Methylamino)-1-phenylpentan-1-one, hydrochloride. This chemical's molecular formula is C12H17NO·HCl and molecular weight is 191.27. What's more, its systematic name is 1-Phenyl-2-(methylamino)pentan-1-one, hydrochloride. It is a designer drug with presumably stimulant effects, which has been found since 2010 as an ingredient in a number of "bath salt" mixes sold as legal highs.

Physical properties of α-Methylamino-valerophenone, hydrochloride are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.752; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 26.295; (7)ACD/KOC (pH 5.5): 10.194; (8)ACD/KOC (pH 7.4): 313.32; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 58.366 cm3; (15)Molar Volume: 196.184 cm3; (16)Polarizability: 23.138×10-24cm3; (17)Surface Tension: 34.93 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 107.223 °C; (20)Enthalpy of Vaporization: 52.867 kJ/mol; (21)Boiling Point: 289.371 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC(C(=O)c1ccccc1)NC
(2)Std. InChI: InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
(3)Std. InChIKey: WLIWIUNEJRETFX-UHFFFAOYSA-N