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Deferoxamine Mesylate
CAS: 138-14-7 | C26H52N6O11S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-14-7
Molecular Formula:
C26H52N6O11S
Molecular Mass:
656.80 g/mol
Names and Synonyms:
Deferoxamine Mesylate
NSC 644468
Butanediamide, N4-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N1-(5-aminopentyl)-N1-hydroxy-, methanesulfonate (1:1)
Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-, monomethanesulfonate (salt)
Butanediamide, N′-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-, monomethanesulfonate (salt)
Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-, methanesulfonate
Desferrioxamine methanesulfonate
Desferrioxamine B mesylate
Desferrioxamine B methanesulfonate
Deferoxamine B mesylate
Deferrioxamine methanesulfonate
Desferrioxamine mesylate
Desferal mesylate
Desferal
Deferrioxamine B methanesulfonate
Deferoxamine mesylate
Deferoxamine methanesulfonate
DFOM
Ba 33112
DFX mesylate
Desferrioxamine mesilate
Identifiers:
SMILES:
CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChI:
InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)
Key Properties
Melting Point
148-149 °C
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 | 656.80 g/mol | CAS Common Chemistry |
| 656.8000000000003 g/mol | RDKit | |
| 656.3414774840002 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCCCN(O)C(=O)C)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=IDDIJAWJANBQLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Deferoxamine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 267.19 Ų | RDKit |
| LogP | 2.1067000000000036 | RDKit |
| Molar Refractivity | 162.5820999999998 | RDKit |
