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Fosbretabulin Disodium
CAS: 168555-66-6 | C18H21Na2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
168555-66-6
Molecular Formula:
C18H21Na2O8P
Molecular Mass:
442.31 g/mol
Names and Synonyms:
Fosbretabulin Disodium
Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, 1-(dihydrogen phosphate), sodium salt (1:2)
Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]-, dihydrogen phosphate, disodium salt, (Z)-
Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, dihydrogen phosphate, disodium salt
Combretastatin A4 disodium phosphate
Fosbretabulin disodium
Fosbretabulin disodium salt
CA 4DP
CA 4P
SML1131
Identifiers:
SMILES:
COc1ccc(/C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.[Na].[Na]
InChI:
InChI=1S/C18H21O8P.2Na/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;;/h5-11H,1-4H3,(H2,19,20,21);;/b6-5-;;
Key Properties
Melting Point
238-242 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.31 g/mol | CAS Common Chemistry |
| 442.31200000000007 g/mol | RDKit | |
| 442.076942822 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)OC1=CC(=CC=C1OC)C=CC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21O8P.2Na/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;;/h5-11H,1-4H3,(H2,19,20,21);;/b6-5-;; | CAS Common Chemistry |
| InChI Key | InChIKey=ACFUENHANVNJPF-XNOMRPDFSA-N | CAS Common Chemistry |
| Melting Point | 238-242 °C (decomp) | CAS Common Chemistry |
| Name | Fosbretabulin disodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.68 Ų | RDKit |
| LogP | 2.601300000000002 | RDKit |
| Molar Refractivity | 112.20010000000006 | RDKit |
