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4-Phthalimidobutyric Acid
CAS: 3130-75-4 | C12H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3130-75-4
Molecular Formula:
C12H11NO4
Molecular Mass:
233.22 g/mol
Names and Synonyms:
4-Phthalimidobutyric Acid
2H-Isoindole-2-butanoic acid, 1,3-dihydro-1,3-dioxo-
2-Isoindolinebutyric acid, 1,3-dioxo-
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-butanoic acid
N-Phthalyl-γ-aminobutyric acid
4-Phthalimidobutyric acid
4-Phthalimidobutanoic acid
γ-Phthalimidobutyric acid
NSC 119133
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
4-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)butyric Acid
Phthaloyl γ-aminobutyric acid
4-Phthalimidoylbutyric acid
4-(1,3-Dioxoisoindolin-2-yl)butanoic acid
Identifiers:
SMILES:
O=C(O)CCCN1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
Key Properties
Melting Point
117-118 °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 | 233.22 g/mol | CAS Common Chemistry |
| 233.223 g/mol | RDKit | |
| 233.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCN1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HMKSXJBFBVGLJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 4-Phthalimidobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 1.1474000000000002 | RDKit |
| Molar Refractivity | 58.678800000000024 | RDKit |
