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| CAS No.: | 972-02-1 |
|---|---|
| Name: | Difenidol |
| Molecular Structure: | |
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| Formula: | C21H27NO |
| Molecular Weight: | 309.451 |
| 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; |
| EINECS: | 213-540-9 |
| Density: | 1.066 g/cm3 |
| Melting Point: | 104-105° |
| Boiling Point: | 473.3 °C at 760 mmHg |
| Flash Point: | 233.5 °C |
| PSA: | 23.47000 |
| LogP: | 4.12650 |
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- Total:30 Page 1 of 1 1
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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. |