Diphenoxylate supplier | CasNO.915-30-0

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Name
Diphenoxylate
EINECS 213-020-1
CAS No. 915-30-0
Article Data3
CAS DataBase
Density 1.123 g/cm³
Solubility
Melting Point 220 - 225oC
Formula C₃₀H₃₂N₂O₂
Boiling Point 602.3 °C at 760 mmHg
Molecular Weight 452.596
Flash Point 318 °C
Transport Information
Appearance White crystalline powder with no odor.
Safety 22-26-45
Risk Codes 26/27/28-42/43
Molecular Structure
Hazard Symbols T+
Synonyms Isonipecoticacid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester (6CI,7CI,8CI);1-(3-Cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid ethylester;Diphenoxylate;
PSA 53.33000
LogP 5.42118

Diphenoxylate Specification

The 4-Piperidinecarboxylicacid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, with CAS registry number 915-30-0, has the systematic name of ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate. And its IUPAC name is the same one. The chemical formula of this chemical is C₃₀H₃₂N₂O_2.What's more, its EINECS is 213-020-1.

Physical properties of 4-Piperidinecarboxylicacid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester: (1)ACD/LogP: 5.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 5.45; (5)ACD/BCF (pH 5.5): 139.93; (6)ACD/BCF (pH 7.4): 6386.17; (7)ACD/KOC (pH 5.5): 304.2; (8)ACD/KOC (pH 7.4): 13883.04; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.33 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 133.52 cm³; (15)Molar Volume: 402.8 cm³; (16)Polarizability: 52.93×10^-24cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Enthalpy of Vaporization: 89.61 kJ/mol; (19)Vapour Pressure: 1.84E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(c1ccccc1)(c2ccccc2)CCN4CCC(c3ccccc3)(C(=O)OCC)CC4
(2)InChI: InChI=1/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
(3)InChIKey: HYPPXZBJBPSRLK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
(5)Std. InChIKey: HYPPXZBJBPSRLK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	337mg/kg (337mg/kg)		Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 1089, 1985.
rat	LD50	oral	221mg/kg (221mg/kg)	GASTROINTESTINAL: DECREASED MOTILITY OR CONSTIPATION	Journal of Medicinal Chemistry. Vol. 16, Pg. 782, 1973.

Product Name

Diphenoxylate

Diphenoxylate Specification

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