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6-Maleimidocaproic Acid
CAS: 55750-53-3 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55750-53-3
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
55750-53-3
SMILES
O=C(O)CCCCCN1C(=O)C=CC1=O
InChI Key
WOJKKJKETHYEAC-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)
Names and Synonyms
- 6-Maleimidocaproic Acid Synonym
- 1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo- Synonym
- 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-hexanoic acid Synonym
- N-(5-Carboxypentyl)maleimide Synonym
- 6-Maleimidohexanoic acid Synonym
- 6-Maleimidocaproic acid Synonym
- ε-Maleimidocaproic acid Synonym
- N-(5-Carboxy-n-pentyl)maleimide Synonym
- 6-Maleimidocapronic acid Synonym
- ε-Maleimidohexanoic acid Synonym
- 6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.217 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WOJKKJKETHYEAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 6-Maleimidocaproic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | 0.5564 | RDKit |
| Molar Refractivity | 51.96380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C10H13NO4.
