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CAS No.: 687603-66-3
Name: 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone
Molecular Structure:
Molecular Structure of 687603-66-3 (1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone)
Formula: C16H21NO3
Molecular Weight: 275.34
Synonyms: 1-(3,4-Methylenedioxyphenyl)-2-pyrrolidinylpentan-1-one;
Density: 1.169 g/cm3
Melting Point: 209.3 °C (409 °F)
Boiling Point: 415.5 °C at 760 mmHg
Flash Point: 205.1 °C
Appearance: white powder
PSA: 38.77000
LogP: 2.80040
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The Methylenedioxypyrovalerone, also known as Pyrovalerone, methylendioxy-, is a psychoactive drug with the formula C16H21NO3. With the CAS registry number 687603-66-3, its systematic name is 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one. What's more, this chemical is a white powder which can be used as stimulant drug.

Physical properties of Methylenedioxypyrovalerone: (1)ACD/LogP: 3.06; (2)ACD/LogD (pH 5.5): 0.37; (3)ACD/LogD (pH 7.4): 2.01; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 11.19; (6)ACD/KOC (pH 5.5): 2.23; (7)ACD/KOC (pH 7.4): 98.79; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 76.27 cm3; (12)Molar Volume: 235.4 cm3; (13)Surface Tension: 45.5 dyne/cm; (14)Density: 1.169 g/cm3; (15)Flash Point: 205.1 °C; (16)Enthalpy of Vaporization: 66.86 kJ/mol; (17)Boiling Point: 415.5 °C at 760 mmHg; (18)Vapour Pressure: 4.09E-07 mmHg at 25°C.

The best synthetic route probably involves the 4-step alkylation-oxidation-bromination-amination methodology. One possible synthesis involves alkylation of piperonal in a Grignard reaction. The second step involves oxidation of the resulting alcohol back into a ketone. The third step is the addition of bromine to create a dibrominated haloketone with two bromide atoms at the alpha position which acts as the leaving group during subsequent (fourth-step) amination with pyrrolidine.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC(N1CCCC1)C(=O)c2ccc3OCOc3c2
(2)InChI: InChI=1/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3