CAS No.54397-85-2,THROMBOXANE B2 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	54397-85-2
Name:	THROMBOXANE B2
Article Data:	12

Formula:	C₂₀H₃₄O₆
Molecular Weight:	370.486
Synonyms:	5-Heptenoicacid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octenyl]-2H-pyran-3-yl]-,(5Z)- (9CI);Thromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9α,13E,15S)-;8-(1-Hydroxy-3-oxopropyl)-9,12-dihydroxy-5,10-heptadecadienoic acid hemiacetal;Thromboxane B2;(5Z,9α,11RS,13E,15S)-9,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid;(5Z,13E,15S)-9α,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid;
Density:	1.171 g/cm³
Melting Point:	95-96°
Boiling Point:	582.5 °C at 760 mmHg
Flash Point:	199.7 °C
Hazard Symbols:	Xn
Risk Codes:	63
Safety:	22-36
PSA:	107.22000
LogP:	2.76940

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Specification

The 5-Heptenoic acid,7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(5Z)-, with the CAS registry number 54397-85-2, is also known as Thromboxane B2. This chemical's molecular formula is C₂₀H₃₄O₆ and molecular weight is 370.48. What's more, its systematic name is (5Z)-7-{(2R,3S,4S)-4,6-Dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]tetrahydro-2H-pyran-3-yl}hept-5-enoic acid. The product is stable at room temperature and should be sealed and stored at the temperature of -20 °C. It may be harmful to the unborn child. When using it, you should not breath dust and you need wear suitable protective clothing.

Physical properties of 5-Heptenoic acid,7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(5Z)- are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 50.17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 102.36 cm³; (15)Molar Volume: 316.1 cm³; (16)Polarizability: 40.57×10^-24cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 199.7 °C; (20)Enthalpy of Vaporization: 99.98 kJ/mol; (21)Boiling Point: 582.5 °C at 760 mmHg; (22)Vapour Pressure: 5.38E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O
(2)InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
(3)InChIKey: XNRNNGPBEPRNAR-JQBLCGNGSA-N