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Molecule
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
Identifiers
CAS Registry Number
138-14-7
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 Key
IDDIJAWJANBQLJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Deferoxamine Mesylate Common Name
- NSC 644468 Synonym
- Butanediamide, N4-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N1-(5-aminopentyl)-N1-hydroxy-, methanesulfonate (1:1) Synonym
- Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-, monomethanesulfonate (salt) Synonym
- Butanediamide, N′-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-, monomethanesulfonate (salt) Synonym
- Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-, methanesulfonate Synonym
- Desferrioxamine methanesulfonate Synonym
- Desferrioxamine B mesylate Synonym
- Desferrioxamine B methanesulfonate Synonym
- Deferoxamine B mesylate Synonym
- Deferrioxamine methanesulfonate Synonym
- Desferrioxamine mesylate Synonym
- Desferal mesylate Synonym
- Desferal Synonym
- Deferrioxamine B methanesulfonate Synonym
- Deferoxamine mesylate Synonym
- Deferoxamine methanesulfonate Synonym
- DFOM Synonym
- Ba 33112 Synonym
- DFX mesylate Synonym
- Desferrioxamine mesilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 656.80 g/mol | CAS Common Chemistry |
| 656.8000000000003 g/mol | RDKit | |
| 656.8 g/mol | RDKit | |
| 656.793 g/mol | chempirical lib | |
| 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 |
| 2.1067 | RDKit | |
| Molar Refractivity | 162.5820999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8077 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 656.3414774840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 656.80 g/mol. Edit any field — others recompute live.
