CAS No.77-22-5,caramiphen Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77-22-5
Name:	caramiphen
Article Data:	12

Formula:	C₁₈H₂₇NO₂
Molecular Weight:	289.418
Synonyms:	Caramiphen(6CI);Parpanil;2-(Diethylamino)ethyl 1-phenylcyclopentanecarboxylate;Diethylaminoethyl 1-Phenylcyclopentane-1-carboxylate;1-Phenylcyclopentanecarboxylic acid 2-(diethylamino)ethyl ester;
EINECS:	201-013-6
Density:	1.038 g/cm³
Boiling Point:	392.1 °C at 760 mmHg
Flash Point:	124.8 °C
PSA:	29.54000
LogP:	3.38340

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Specification

The CAS registry number of Cyclopentanecarboxylicacid, 1-phenyl-, 2-(diethylamino)ethyl ester is 77-22-5. In addition, the molecular formula is C₁₈H₂₇NO₂. The IUPAC name is 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Cyclopentanecarboxylicacid, 1-phenyl-, 2-(diethylamino)ethyl ester are: (1)ACD/LogP: 4.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 1.23; (6)ACD/BCF (pH 7.4): 19.03; (7)ACD/KOC (pH 5.5): 5.62; (8)ACD/KOC (pH 7.4): 87.14; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 85.24 cm³; (15)Molar Volume: 278.7 cm³; (16)Polarizability: 33.79×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.038 g/cm³; (19)Flash Point: 124.8 °C; (20)Enthalpy of Vaporization: 64.18 kJ/mol; (21)Boiling Point: 392.1 °C at 760 mmHg; (22)Vapour Pressure: 2.35E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCN(CC)CC)C2(c1ccccc1)CCCC2
(2)InChI: InChI=1/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
(3)InChIKey: OFAIGZWCDGNZGT-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	365mg/kg (365mg/kg)		Helvetica Physiologia et Pharmacologica Acta. Vol. 16, Pg. 277, 1958.
mouse	LD50	intravenous	67mg/kg (67mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Schweizerische Medizinische Wochenschrift. Vol. 76, Pg. 1282, 1946.
mouse	LD50	oral	180mg/kg (180mg/kg)		Bollettino Chimico Farmaceutico. Vol. 111, Pg. 293, 1972.
mouse	LD50	subcutaneous	570mg/kg (570mg/kg)		Helvetica Physiologia et Pharmacologica Acta. Vol. 16, Pg. 277, 1958.
rat	LDLo	intravenous	80mg/kg (80mg/kg)		Acta Physiologica et Pharmacologica Neerlandica. Vol. 1, Pg. 4, 1950.