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| CAS No.: | 915-30-0 |
|---|---|
| Name: | Diphenoxylate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C30H32N2O2 |
| Molecular Weight: | 452.596 |
| 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; |
| EINECS: | 213-020-1 |
| Density: | 1.123 g/cm3 |
| Melting Point: | 220 - 225oC |
| Boiling Point: | 602.3 °C at 760 mmHg |
| Flash Point: | 318 °C |
| Appearance: | White crystalline powder with no odor. |
| Hazard Symbols: | T+ |
| Risk Codes: | 26/27/28-42/43 |
| Safety: | 22-26-45 |
| PSA: | 53.33000 |
| LogP: | 5.42118 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 95789-13-21,3,7-trimethylpurine-2,6-dione
- 956104-42-02-Bromo-5-nitro-3-(trifluoromethyl)pyridine
- 945683-37-41-butyl-2,3-dimethylimidazolium octanesulfate
- 946052-36-41-Butyl-3-methylpyridinium methanesulfonate
- 942196-38-51-Hexyl-3-methylpyridinium hexafluorophosphat
- 916730-40-0N-Hexyl-3-methylpyridinium bromide
This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
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 C30H32N2O2. 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. |