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59-39-2

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Basic Information
CAS No.: 59-39-2
Name: Piperoxan
Molecular Structure:
Molecular Structure of 59-39-2 (Piperoxan)
Formula: C14H19NO2
Molecular Weight: 233.31
Synonyms: Piperidine,1-(1,4-benzodioxan-2-ylmethyl)- (8CI);Piperoxan (6CI);1,4-Benzodioxin,piperidine deriv.;(RS)-Piperoxane;(?à)-Piperoxane;933F;Benodaine;F 933;Fourneau 933;Piperoxane;
EINECS: 205-222-3
Density: 1.113 g/cm3
Boiling Point: 331.5 °C at 760 mmHg
Flash Point: 118.1 °C
PSA: 21.70000
LogP: 2.25020
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Specification

The Piperoxan is an organic compound with the formula C14H19NO2. The IUPAC name of this chemical is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine. With the CAS registry number 59-39-2, it is also named as 2-(1-Piperidylmethyl)-1,4-benzodioxan.

Physical properties about Piperoxan are: (1)ACD/LogP: 2.91; (2)ACD/LogD (pH 5.5): 0.15; (3)ACD/LogD (pH 7.4): 1.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 6.77; (6)ACD/KOC (pH 5.5): 1.58; (7)ACD/KOC (pH 7.4): 64.59; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 21.7 Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 66.34 cm3; (13)Molar Volume: 209.4 cm3; (14)Polarizability: 26.3×10-24cm3; (15)Surface Tension: 40.4 dyne/cm; (16)Density: 1.113 g/cm3; (17)Flash Point: 118.1 °C; (18)Enthalpy of Vaporization: 57.42 kJ/mol; (19)Boiling Point: 331.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000155 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c3c(OC(C1)CN2CCCCC2)cccc3
(2)InChI: InChI=1/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
(3)InChIKey: LYKMMUBOEFYJQG-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
(5)Std. InChIKey: LYKMMUBOEFYJQG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 175mg/kg (175mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 1285, 1962.
rabbit LD50 intravenous 35mg/kg (35mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 105, Pg. 317, 1956.