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CAS No.: | 111394-45-7 |
---|---|
Name: | Combretastatin A-3 |
Molecular Structure: | |
Formula: | C17H18 O5 |
Molecular Weight: | 302.327 |
Synonyms: | Phenol,5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,3-dimethoxy-, (Z)-;Combretastatin3;Combretastatin A3; |
Density: | 1.251g/cm3 |
Boiling Point: | 524.2°Cat760mmHg |
Flash Point: | 270.8°C |
PSA: | 68.15000 |
LogP: | 3.29400 |
3,3'-bis-(tert-butyldimethylsilyloxy)-4',4,5-trimethoxy-(Z)-stilbene
combretastatin A-3
Conditions | Yield |
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With tetrabutyl ammonium fluoride In tetrahydrofuran | 91% |
Conditions | Yield |
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With pyridine for 72h; Ambient temperature; |
combretastatin A-3
combretastatin B2
Conditions | Yield |
---|---|
With hydrogen; palladium on activated charcoal In methanol Ambient temperature; |
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The 5-[(Z)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-2,3-dimethoxyphenol,with the CAS registry number 111394-45-7,is also known as combretastatin A3.It belongs to the product categories of Medical Diagnostic.This chemical's molecular formula is C17H18O5 and molecular weight is 302.32.What's more,its systematic name is Phenol,5-[(1Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,3-dimethoxy-.
Physical properties about 5-[(Z)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-2,3-dimethoxyphenol are:(1)ACD/LogP: 2.997; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.00; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 111.62; (6)ACD/BCF (pH 7.4): 109.69; (7)ACD/KOC (pH 5.5): 1017.05; (8)ACD/KOC (pH 7.4): 999.48; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 87.445 cm3; (14)Molar Volume: 241.507 cm3; (15)Polarizability: 34.666×10-24 cm3; (16)Surface Tension: 49.935001373291 dyne/cm; (17)Density: 1.252 g/cm3; (18)Flash Point: 270.835 °C; (19)Enthalpy of Vaporization: 82.81 kJ/mol; (20)Boiling Point: 524.214 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C;
You can still convert the following datas into molecular structure:
(1)SMILES:O(c1cc(cc(O)c1OC)/C=C\c2ccc(OC)c(O)c2)C;
(2)InChI:InChI=1S/C17H18O5/c1-20-15-7-6-11(8-13(15)18)4-5-12-9-14(19)17(22-3)16(10-12)21-2/h4-10,18-19H,1-3H3/b5-4-;
(3)InChIKey:XLGIRKMVTSMTDU-PLNGDYQASA-N;