Back to Search
Molecule
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
Identifiers
CAS Registry Number
3130-75-4
SMILES
O=C(O)CCCN1C(=O)c2ccccc2C1=O
InChI Key
HMKSXJBFBVGLJJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Phthalimidobutyric Acid Synonym
- 2H-Isoindole-2-butanoic acid, 1,3-dihydro-1,3-dioxo- Synonym
- 2-Isoindolinebutyric acid, 1,3-dioxo- Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-butanoic acid Synonym
- N-Phthalyl-γ-aminobutyric acid Synonym
- 4-Phthalimidobutyric acid Synonym
- 4-Phthalimidobutanoic acid Synonym
- γ-Phthalimidobutyric acid Synonym
- NSC 119133 Synonym
- 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid Synonym
- 4-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)butyric Acid Synonym
- Phthaloyl γ-aminobutyric acid Synonym
- 4-Phthalimidoylbutyric acid Synonym
- 4-(1,3-Dioxoisoindolin-2-yl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.22 g/mol | CAS Common Chemistry |
| 233.223 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 |
| 74.45 Ų | chempirical lib | |
| LogP | 1.1474000000000002 | RDKit |
| 1.1474 | RDKit | |
| Molar Refractivity | 58.678800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 233.068807832 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 233.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO4.
