Basic information
- Name:
1-Pentanone,1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-, hydrochloride (1:1)
- Superlist Name:
- 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-pentanone hydrochloride
- CAS No.:
24622-62-6
- Molecular Structure:
- Formula:
- C16H21NO3.HCl
- Molecular Weight:
- 311.81
- Synonyms:
- Methylenedioxypyrovalerone(MDPV);Valerophenone, 3',4'-(methylenedioxy)-2-(1-pyrrolidinyl)-, hydrochloride (8CI);1-Pentanone,1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-, hydrochloride (9CI);
- Density:
- 0.951 g/cm3
- Boiling Point:
- 415.5 °C at 760 mmHg
- Flash Point:
- 205.1 °C
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Specification
The 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-pentanone hydrochloride, with the CAS registry number 24622-62-6, is also known as 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone hydrochloride. This chemical's molecular formula is C16H21NO3.HCl and molecular weight is 311.81. Its IUPAC name is called 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one hydrochloride.
Physical properties of 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-pentanone hydrochloride: (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.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3.Cl
(2)InChI: InChI=1S/C16H21NO3.ClH/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;1H
(3)InChIKey: PYQZNWFQAMFAMT-UHFFFAOYSA-N
