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Name |
Combretastatin A4 |
EINECS | N/A |
CAS No. | 117048-59-6 | Density | 1.184 g/cm3 |
PSA | 57.15000 | LogP | 3.59700 |
Solubility | N/A | Melting Point |
84.5-85.5 °C |
Formula | C18H20O5 | Boiling Point | 490.269 °C at 760 mmHg |
Molecular Weight | 316.354 | Flash Point | 250.306 °C |
Transport Information | UN 2811 | Appearance | crystalline powder |
Safety | 26-36/37-39-45 | Risk Codes | 23/24/25-41 |
Molecular Structure | Hazard Symbols | ||
Synonyms |
Phenol,2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]-, (Z)-;CRC 87-09;Combretastatin 4;NSC 613729;NSC 817373; |
Article Data | 63 |
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.