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Difenidol

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Name

Difenidol

EINECS 213-540-9
CAS No. 972-02-1 Density 1.066 g/cm3
PSA 23.47000 LogP 4.12650
Solubility N/A Melting Point 104-105°
Formula C21H27NO Boiling Point 473.3 °C at 760 mmHg
Molecular Weight 309.451 Flash Point 233.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 972-02-1 (Difenidol) Hazard Symbols N/A
Synonyms

1,1-Diphenyl-4-piperidino-1-butanol;Cephadol;Avomol;Benzhydrol, a-(3-piperidinopropyl)-;Diphenyl[3-(1-piperidyl)propyl]carbinol;Lansenol;a,a-Diphenyl-1-piperidinebutanol;

Article Data 9

Difenidol Specification

The IUPAC name of this chemical is Difenidol. With the CAS registry number 972-02-1 and EINECS registry number 213-540-9, it is also named as 1-Piperidinebutanol,a,a-diphenyl-. In addition, the molecular formula is C21H27NO and the molecular weight is 309.45. It should be stored in a cool and dry place.

Physical properties about Difenidol are: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.68; (7)ACD/KOC (pH 5.5): 2.85; (8)ACD/KOC (pH 7.4): 15.14; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 95.2 cm3; (15)Molar Volume: 290.2 cm3; (16)Polarizability: 37.74 ×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 233.5 °C; (20)Enthalpy of Vaporization: 77.58 kJ/mol; (21)Boiling Point: 473.3 °C at 760 mmHg; (22)Vapour Pressure: 9.19E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(c1ccccc1)(c2ccccc2)CCCN3CCCCC3
(2)InChI: InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
(3)InChIKey: OGAKLTJNUQRZJU-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child LDLo oral 15mg/kg (15mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Toxicology, Clinical Toxicology. Vol. 36, Pg. 33, 1998.
child TDLo oral 11700ug/kg (11.7mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

BEHAVIORAL: COMA

CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP
Journal of Toxicology, Clinical Toxicology. Vol. 36, Pg. 33, 1998.
mouse LD50 intraperitoneal 103mg/kg (103mg/kg)   Liebigs Annalen der Chemie. Vol. (10), Pg. 1554, 1979.
mouse LD50 intravenous 32mg/kg (32mg/kg)   Medicina et Pharmacologia Experimentalis. Vol. 13, Pg. 325, 1965.
mouse LD50 oral 450mg/kg (450mg/kg)   Pharmacologist. Vol. 5, Pg. 265, 1963.
rat LD50 oral 815mg/kg (815mg/kg)   Pharmacologist. Vol. 5, Pg. 265, 1963.
rat LD50 subcutaneous 304mg/kg (304mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.

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