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19984-46-4

Basic Information
CAS No.: 19984-46-4
Name: Piperazine,1-tricyclo[3.3.1.13,7]dec-1-yl-
Molecular Structure:
Molecular Structure of 19984-46-4 (Piperazine,1-tricyclo[3.3.1.13,7]dec-1-yl-)
Formula: C14H24N2
Molecular Weight: 220.35
Synonyms: Piperazine,1-(1-adamantyl)- (8CI);1-(1-Adamantyl)piperazine;1-(N-Piperazino)adamantane;N-1-Adamantylpiperazine;
EINECS:
Density: 1.094 g/cm3
Melting Point: 83-85 °C (sublm)
Boiling Point: 312 °C at 760 mmHg
Flash Point: 121.4 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety:
Transport Information:
PSA: 15.27000
LogP: 2.12710
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Specification

The CAS register number of Piperazine, 1-(1-adamantyl)- is 19984-46-4. It also can be called as Piperazine, 1-tricyclo(3.3.1.13,7)dec-1-yl- and the IUPAC name about this chemical is 1-(1-adamantyl)piperazine. The molecular formula about this chemical is C14H24N2 and the molecular weight is 220.35. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about Piperazine, 1-(1-adamantyl)- are: (1)ACD/LogP: 2.70; (2)ACD/LogD (pH 5.5): -0.4; (3)ACD/LogD (pH 7.4): 0.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.64; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 6.48Å2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 65.52 cm3; (14)Molar Volume: 201.4 cm3; (15)Polarizability: 25.97x10-24cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Flash Point: 121.4 °C; (18)Enthalpy of Vaporization: 55.3 kJ/mol; (19)Boiling Point: 312 °C at 760 mmHg; (20)Vapour Pressure: 0.000544 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N4CCN(C31CC2CC(CC(C1)C2)C3)CC4
(2)InChI: InChI=1/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2
(3)InChIKey: DXYGTOJPNHDXRM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2
(5)Std. InChIKey: DXYGTOJPNHDXRM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 185mg/kg (185mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 14(3), Pg. 59, 1980.