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Molecule
3-Maleimidopropionic Acid
CAS: 7423-55-4 · C7H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7423-55-4
- Molecular Formula
- C7H7NO4
- Molecular Mass
- 169.14 g/mol
Identifiers
CAS Registry Number
7423-55-4
SMILES
O=C(O)CCN1C(=O)C=CC1=O
InChI Key
IUTPJBLLJJNPAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)
Names and Synonyms
- 3-Maleimidopropionic Acid Synonym
- 1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo- Synonym
- 3-Pyrroline-1-propionic acid, 2,5-dioxo- Synonym
- 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-propanoic acid Synonym
- N-(2-Carboxyethyl)maleimide Synonym
- 3-Maleimidopropionic acid Synonym
- β-Maleimidopropionic acid Synonym
- N-Maleoyl-β-alanine Synonym
- 3-(Maleimido)propanoic acid Synonym
- 3-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-propionic acid Synonym
- BMPA Synonym
- BMPA (imide) Synonym
- 3-(2,5-Dioxo-2H-pyrrol-1(5H)-yl)propanoic acid Synonym
- 2,5-Dioxopyrrole-1-propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.14 g/mol | CAS Common Chemistry |
| 169.136 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IUTPJBLLJJNPAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-106 °C | CAS Common Chemistry |
| Name | 3-Maleimidopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | -0.6139000000000001 | RDKit |
| -0.6139 | RDKit | |
| Molar Refractivity | 38.11280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 169.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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
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MW = 169.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO4.
