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Molecule
Fosbretabulin Disodium
CAS: 168555-66-6 · C18H21Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168555-66-6
- Molecular Formula
- C18H21Na2O8P
- Molecular Mass
- 442.31 g/mol
Identifiers
CAS Registry Number
168555-66-6
SMILES
COc1ccc(/C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.[Na].[Na]
InChI Key
ACFUENHANVNJPF-XNOMRPDFSA-N
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-;;
Names and Synonyms
- Fosbretabulin Disodium Common Name
- Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, 1-(dihydrogen phosphate), sodium salt (1:2) Synonym
- Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]-, dihydrogen phosphate, disodium salt, (Z)- Synonym
- Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, dihydrogen phosphate, disodium salt Synonym
- Combretastatin A4 disodium phosphate Synonym
- Fosbretabulin disodium Synonym
- Fosbretabulin disodium salt Synonym
- CA 4DP Synonym
- CA 4P Synonym
- SML1131 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.31 g/mol | CAS Common Chemistry |
| 442.31200000000007 g/mol | RDKit | |
| 442.312 g/mol | RDKit | |
| 444.328 g/mol | chempirical lib | |
| 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 |
| 2.6013 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 112.20010000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 442.076942822 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 442.31 g/mol. Edit any field — others recompute live.
