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4-Maleimidobutyric Acid
CAS: 57078-98-5 | C8H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57078-98-5
Molecular Formula:
C8H9NO4
Molecular Mass:
183.16 g/mol
Names and Synonyms:
4-Maleimidobutyric Acid
1H-Pyrrole-1-butanoic acid, 2,5-dihydro-2,5-dioxo-
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-butanoic acid
γ-Maleimidobutyric acid
4-Maleimidobutyric acid
ω-Maleimidobutyric acid
N-(3-Carboxypropyl)maleimide
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid
4-Maleimidobutanoic acid
Identifiers:
SMILES:
O=C(O)CCCN1C(=O)C=CC1=O
InChI:
InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)
Key Properties
Melting Point
93-94 °C @ Solvent: Ethyl acetate
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 |
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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 | 183.16 g/mol | CAS Common Chemistry |
| 183.163 g/mol | RDKit | |
| 183.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NCPQROHLJFARLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-Maleimidobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | -0.2238 | RDKit |
| Molar Refractivity | 42.72980000000001 | RDKit |
