-
Name
Tiaprost
- EINECS
- CAS No. 71116-82-0
- Density 1.325 g/cm3
- Solubility
- Melting Point
- Formula C20H28O6S
- Boiling Point 613.4 °C at 760 mmHg
- Molecular Weight 396.50
- Flash Point 324.8 °C
- Transport Information 3249
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Heptenoicacid, 7-[3,5-dihydroxy-2-[3-hydroxy-4-(3-thienyloxy)-1-butenyl]cyclopentyl]-(9CI);Iliren;Tiaprost;
- PSA 135.46000
- LogP 2.60310
Tiaprost Specification
This chemical is called Tiaprost, and it can also be named as 7-[3,5-Dihydroxy-2-[3-hydroxy-4-(3-thienyloxy)-1-butenyl]cyclopentyl]-5-heptenoic acid. With the molecular formula of C20H28O6S, its molecular weight is 396.50. The CAS registry number of this chemical is 71116-82-0.
Other characteristics of the Tiaprost can be summarised as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): -1.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 91.46 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 106.85 cm3; (15)Molar Volume: 299.1 cm3; (16)Polarizability: 42.36×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.325 g/cm3; (19)Flash Point: 324.8 °C; (20)Enthalpy of Vaporization: 95.71 kJ/mol; (21)Boiling Point: 613.4 °C at 760 mmHg; (22)Vapour Pressure: 6.69E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CCC/C=C\C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2/C=C/C(O)COc1ccsc1
2.InChI: InChI=1/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1-,8-7+/t14?,16-,17-,18+,19-/m1/s1
3.InChIKey: FYBFDIIAPRHIQS-JRSBLEPXBR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | parenteral | 9800ug/kg (9.8mg/kg) | Medicamentos de Actualidad. Vol. 19, Pg. 104, 1983. | |
| rat | LD50 | parenteral | 2mg/kg (2mg/kg) | Medicamentos de Actualidad. Vol. 19, Pg. 104, 1983. |
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