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109971-63-3

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Basic Information
CAS No.: 109971-63-3
Name: COMBRETASTATIN A1
Article Data: 6
Molecular Structure:
Molecular Structure of 109971-63-3 (COMBRETASTATIN A1)
Formula: C18H20O6
Molecular Weight: 332.353
Synonyms: Combretastatin A1;3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1,2-diol;1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)-;
Density: 1.251 g/cm3
Melting Point: 113-115 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
Boiling Point: 528.4 °C at 760 mmHg
Flash Point: 273.3 °C
PSA: 77.38000
LogP: 3.30260
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Specification

The 1,2-Benzenediol, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, with the CAS registry number 109971-63-3, is also known as Combretastatin A-1. It belongs to the product category of Combretastatin. This chemical's molecular formula is C18H20O6 and molecular weight is 332.35. What's more, its systematic name is 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol.

Physical properties of 1,2-Benzenediol, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]- are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 55.38 Å2; (7)Index of Refraction: 1.627; (8)Molar Refractivity: 94.12 cm3; (9)Molar Volume: 265.5 cm3; (10)Surface Tension: 47.9 dyne/cm; (11)Density: 1.251 g/cm3; (12)Flash Point: 273.3 °C; (13)Enthalpy of Vaporization: 83.34 kJ/mol; (14)Boiling Point: 528.4 °C at 760 mmHg; (15)Vapour Pressure: 8.82E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cc(cc(OC)c1OC)/C=C\c2ccc(OC)c(O)c2O)C
(2)InChI: InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-
(3)InChIKey: YUSYSJSHVJULID-WAYWQWQTSA-N