Basic information
- Name:
1,2-Propanediol,3-(4-phenyl-1-piperazinyl)-, (2R)-
- Superlist Name:
- Levodropropizine
- CAS No.:
99291-24-4
- Molecular Structure:
- Formula:
- C13H20N2O2
- Molecular Weight:
- 236.31
- Synonyms:
- 1,2-Propanediol,3-(4-phenyl-1-piperazinyl)-, (R)-;(+)-Dropropizine;(R)-(+)-Dropropizine;Dextrodropropizine;d-Dropropizine;
- Density:
- 1.168 g/cm3
- Boiling Point:
- 412.7 °C at 760 mmHg
- Flash Point:
- 220.9 °C
- Appearance:
- White or off white crystalline powder
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Specification
The 1,2-Propanediol,3-(4-phenyl-1-piperazinyl)-, (2R)-, with the CAS registry number 99291-24-4, is also known as (+)-Dropropizine. This chemical's molecular formula is C13H20N2O2 and molecular weight is 236.31. Its IUPAC name is called (2R)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol. This chemical's classification code is Drug / Therapeutic Agent. It is white or off white crystalline powder。
Physical properties of 1,2-Propanediol,3-(4-phenyl-1-piperazinyl)-, (2R)-: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Index of Refraction: 1.576; (7)Molar Refractivity: 67.01 cm3; (8)Molar Volume: 202.2 cm3; (9)Surface Tension: 50.5 dyne/cm; (10)Density: 1.168 g/cm3; (11)Flash Point: 220.9 °C; (12)Enthalpy of Vaporization: 70.16 kJ/mol; (13)Boiling Point: 412.7 °C at 760 mmHg; (14)Vapour Pressure: 1.5E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H](CN2CCN(c1ccccc1)CC2)CO
(2)InChI: InChI=1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m1/s1
(3)InChIKey: PTVWPYVOOKLBCG-CYBMUJFWBQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 319mg/kg (319mg/kg) | United States Patent Document. Vol. #4699911, | |
| mouse | LD50 | oral | 872mg/kg (872mg/kg) | United States Patent Document. Vol. #4699911, | |
| rat | LD50 | intraperitoneal | 363mg/kg (363mg/kg) | United States Patent Document. Vol. #4699911, | |
| rat | LD50 | oral | 721mg/kg (721mg/kg) | United States Patent Document. Vol. #4699911, |
