COMBRETASTATIN A-4

Molecule structure of Combretastatin A-4 (CAS NO.117048-59-6):

IUPAC Name: 2-Methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol 
Molecular Weight: 316.3484 g/mol
Molecular Formula: C₁₈H₂₀O₅ 
Density: 1.184 g/cm³
Melting Point: 84.5-85.5 °C 
Boiling Point: 490.3 °C at 760 mmHg 
Flash Point: 250.3 °C
Index of Refraction: 1.607
Molar Refractivity: 92.24 cm³
Molar Volume: 267 cm³
Surface Tension: 42.9 dyne/cm 
Enthalpy of Vaporization: 78.55 kJ/mol
Vapour Pressure: 3.09E-10 mmHg at 25 °C
XLogP3-AA: 3.7
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Tautomer Count: 3
Exact Mass: 316.131074
MonoIsotopic Mass: 316.131074
Topological Polar Surface Area: 57.2
Heavy Atom Count: 23
Canonical SMILES: COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O
Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)O
InChI: InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5+
InChIKey: HVXBOLULGPECHP-AATRIKPKSA-N
Product Categories: Inhibitors; Combretastatin

Hazard Codes: T
Risk Statements: 23/24/25-41 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed. 
R41:Risk of serious damage to the eyes.
Safety Statements: 26-36/37-39-45 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37:Wear suitable protective clothing and gloves. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 

 Combretastatin A-4 (CAS NO.117048-59-6) is also named as 1-(3,4,5-Trimethoxyphenyl)-2-(3'-hydroxy-4'-methoxyphenyl)ethene ; 3,4,5-Trimethoxy-3'-hydroxy-4'-methoxystilbene ; Crc 87-09 ; Crc-98-09 ; NSC 609397 ; NSC 613729 ; NSC 817373 ; Phenol, 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)- . Combretastatin A-4 (CAS NO.117048-59-6) is crystalline powder. It is a small organic molecule found in the bark of the African bush willow tree Combretum caffrum.