CAS No.88430-50-6,Beraprost Suppliers

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Basic Information

Molecular Structure:
CAS No.:	88430-50-6
Name:	Beraprost
Article Data:	16

Formula:	C₂₄H₃₀O₅
Molecular Weight:	398.499
Synonyms:	1H-Cyclopenta[b]benzofuran-5-butanoicacid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-(9CI);Beraprost;MDL 201229;ML 1229;
EINECS:	1312995-182-4
Density:	1.254 g/cm³
Boiling Point:	572.1 °C at 760 mmHg
Flash Point:	193.1 °C
PSA:	86.99000
LogP:	3.28590

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Specification

The Beraprost, with the CAS registry number 88430-50-6, is also known as 2,3,3a,8b-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta[b]benzofuran-5-butanoic acid. This chemical's molecular formula is C₂₄H₃₀O₅ and molecular weight is 398.49. What's more, its IUPAC name is 4-[(1R,2R,3aS,8bS)-2-Hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
and systematic name is called 4-{(1R,2R,3aS,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoic acid. This chemical's classification codes are Cardiovascular Agents; Drug / Therapeutic Agent; Hematologic Agents; Platelet Aggregation Inhibitor; Platelet Aggregation Inhibitors and Vasodilator Agents. This chemical can be used as Platelet Aggregation Inhibitor; Stable Analog of Prostacyclin; Antithrombotic; Vasodilator (peripheral). Beraprost is a synthetic analogue of prostacyclin, under clinical trials for the treatment of pulmonary hypertension. It is also being studied for use in avoiding reperfusion injury.

Physical properties about Beraprost are: (1) ACD/LogP: 2.87; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.06; (4) ACD/LogD (pH 7.4): 0.26; (5) ACD/BCF (pH 5.5): 13.78; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 133.86; (8) ACD/KOC (pH 7.4): 2.14; (9) #H bond acceptors: 5; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 10; (12) Polar Surface Area: 53.99 Å²; (13) Index of Refraction: 1.624; (14) Molar Refractivity: 112.27 cm³; (15) Molar Volume: 317.7 cm³; (16) Surface Tension: 56.9 dyne/cm; (17) Density: 1.254 g/cm³; (18) Flash Point: 193.1 °C; (19) Enthalpy of Vaporization: 90.22 kJ/mol; (20) Boiling Point: 572.1 °C at 760 mmHg; (21) Vapour Pressure: 6.32E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCc1c2O[C@H]3C[C@@H](O)[C@H](/C=C/[C@@H](O)C(C)CC#CC)[C@H]3c2ccc1
(2) InChI: InChI=1/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1
(3) InChIKey: CTPOHARTNNSRSR-APJZLKAGBJ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
rat	LD50	intravenous	13mg/kg (13mg/kg)	Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,
rat	LD50	oral	12mg/kg (12mg/kg)	Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,
rat	LD50	subcutaneous	7mg/kg (7mg/kg)	Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,