Vorapaxar supplier | CasNO.618385-01-6

Name
Vorapaxar
EINECS
CAS No. 618385-01-6
Density 1.25 g/cm³
Solubility
Melting Point
Formula C₂₉H₃₃FN₂O₄
Boiling Point 676 °C at 760 mmHg
Molecular Weight 492.58
Flash Point 362.632 °C
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Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate;Vorapaxar [USAN];Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester;
PSA 77.52000
LogP 6.02040

Vorapaxar Specification

The Vorapaxar, with the CAS registry number 618385-01-6, is also known as Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester. This chemical's molecular formula is C₂₉H₃₃FN₂O₄ and molecular weight is 492.58. What's more, its systematic name is ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate. It is a thrombin receptor (PAR-1) antagonist based on the natural product himbacine.

Physical properties of Vorapaxar are: (1)ACD/LogP: 5.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/BCF (pH 5.5): 2461; (5)ACD/BCF (pH 7.4): 2488; (6)ACD/KOC (pH 5.5): 9281; (7)ACD/KOC (pH 7.4): 9384; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 77.52 Å²; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 133.715 cm³; (14)Molar Volume: 394.182 cm³; (15)Surface Tension: 53.085 dyne/cm; (16)Density: 1.25 g/cm³; (17)Flash Point: 362.632 °C; (18)Enthalpy of Vaporization: 99.253 kJ/mol; (19)Boiling Point: 676 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(c1)c2ccc(nc2)\C=C\[C@H]4[C@H]3[C@@H](C[C@H](NC(=O)OCC)CC3)C[C@H]5C(=O)O[C@@H]([C@@H]45)C
(2)InChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
(3)InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N

Product Name

Vorapaxar

Vorapaxar Specification

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