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Basic Information
CAS No.: 1679-76-1
Name: Drofenine
Molecular Structure:
Molecular Structure of 1679-76-1 (Drofenine)
Formula: C20H31NO2
Molecular Weight: 317.472
Synonyms: Cyclohexaneaceticacid, a-phenyl-, 2-(diethylamino)ethylester (6CI,7CI,8CI);2-Diethylaminoethyl a-phenylcyclohexaneacetate;Adiphenine H;Cycloadiphene;Hexahydroadiphenine;Trasentine 6H;a-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethylester;a-Phenylcyclohexaneacetic acid2-(diethylamino)ethyl ester;2-(Diethylamino)ethyl cyclohexylphenylacetate;
Density: 1.018 g/cm3
Boiling Point: 417.4 °C at 760 mmHg
Flash Point: 124.6 °C
PSA: 29.54000
LogP: 4.23550
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Specification

The Benzeneacetic acid, a-cyclohexyl-,2-(diethylamino)ethyl ester, with the CAS registry number 1679-76-1, is also known as Drofenine. This chemical's molecular formula is C20H31NO2 and molecular weight is 317.47. What's more, its IUPAC name is called 2-(Diethylamino)ethyl 2-cyclohexyl-2-phenylacetate.

Physical properties about Benzeneacetic acid, a-cyclohexyl-,2-(diethylamino)ethyl ester are: (1)ACD/LogP: 5.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 10.3; (6)ACD/BCF (pH 7.4): 165.53; (7)ACD/KOC (pH 5.5): 25.84; (8)ACD/KOC (pH 7.4): 415.38; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 94.76 cm3; (15)Molar Volume: 311.7 cm3; (16)Surface Tension: 38.9 dyne/cm; (17)Density: 1.018 g/cm3; (18)Flash Point: 124.6 °C; (19)Enthalpy of Vaporization: 67.08 kJ/mol; (20)Boiling Point: 417.4 °C at 760 mmHg; (21)Vapour Pressure: 3.55E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCN(CC)CC)C(c1ccccc1)C2CCCCC2
(2) InChI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
(3) InChIKey: AGJBLWCLQCKRJP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 500mg/kg (500mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE WEAKNESS		 British Journal of Pharmacology and Chemotherapy. Vol. 14, Pg. 559, 1959.
rabbit LD subcutaneous > 200mg/kg (200mg/kg)   Acta Physiologica et Pharmacologica Neerlandica. Vol. 1, Pg. 4, 1950.
rabbit LDLo intravenous 40mg/kg (40mg/kg)   Acta Physiologica et Pharmacologica Neerlandica. Vol. 1, Pg. 4, 1950.
rat LD50 intravenous 37mg/kg (37mg/kg)   American Journal of Digestive Diseases. Vol. 18, Pg. 241, 1951.
rat LDLo oral 1600mg/kg (1600mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH		 Acta Physiologica et Pharmacologica Neerlandica. Vol. 1, Pg. 4, 1950.
rat LDLo subcutaneous 1600mg/kg (1600mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Acta Physiologica et Pharmacologica Neerlandica. Vol. 1, Pg. 4, 1950.