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| CAS No.: | 150-59-4 |
|---|---|
| Name: | Alverine |
| Molecular Structure: | |
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| Formula: | C20H27N |
| Molecular Weight: | 281.441 |
| Synonyms: | Dipropylamine,N-ethyl-3,3'-diphenyl- (6CI,7CI,8CI);Alverine;Bis(g-phenylpropyl)ethylamine;Dipropylin;Dipropyline;Phenopropamine;Phenpropamine;Profenil;Sestron;Sestron base; |
| EINECS: | 205-763-5 |
| Density: | 0.973 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 358.8 °C at 760 mmHg |
| Flash Point: | 174.4 °C |
| PSA: | 3.24000 |
| LogP: | 4.57390 |
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- Total:38 Page 1 of 1 1
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Specification
The Alverine with the CAS number 150-59-4 is also called Benzenepropanamine,N-ethyl-N-(3-phenylpropyl)-. Both the systematic name and IUPAC name are N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine. Its molecular formula is C20H27N. The EINECS registry number is 205-763-5. This chemical belongs to the following classification codes: (1)Autonomic Agents; (2)Drug / Therapeutic Agent; (3)Human Data; (4)Parasympatholytics; (5)Peripheral Nervous System Agents.
The properties of the Alverine are: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 3.85; (5)ACD/BCF (pH 5.5): 16.76; (6)ACD/BCF (pH 7.4): 158.87; (7)ACD/KOC (pH 5.5): 35.58; (8)ACD/KOC (pH 7.4): 337.2; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 3.24Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 91.8 cm3; (15)Molar Volume: 289.2 cm3; (16)Polarizability: 36.39×10-24cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Enthalpy of Vaporization: 60.43 kJ/mol; (19)Vapour Pressure: 2.48×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccccc1CCCN(CC)CCCc2ccccc2
(2)InChI: InChI=1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
(3)InChIKey: ZPFXAOWNKLFJDN-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| women | TDLo | oral | 126mg/kg/5W-I (126mg/kg) | BEHAVIORAL: ANOREXIA (HUMAN LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" LIVER: LIVER FUNCTION TESTS IMPAIRED | Journal of Hepathology. Vol. 27, Pg. 399, 1997. |