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N-Phthaloyl-Β-Alanine
CAS: 3339-73-9 | C11H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3339-73-9
Molecular Formula:
C11H9NO4
Molecular Mass:
219.20 g/mol
Names and Synonyms:
N-Phthaloyl-Β-Alanine
2H-Isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo-
2-Isoindolinepropionic acid, 1,3-dioxo-
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propanoic acid
β-Alanine, N-phthaloyl-
1,3-Dioxo-2-isoindolinepropionic acid
3-Phthalimidopropionic acid
β-Phthalimidopropionic acid
N-Phthaloyl-β-alanine
β-(N-Phthalimido)propionic acid
Phthalimido-β-alanine
NSC 401084
3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid
3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionic Acid
3-Phthalimidoylpropionic acid
3-Phthalimidopropanoic acid
3-(1,3-Dioxoisoindolin-2-yl)propanoic acid
3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
3-(1,3-Dioxoisoindol-2-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCN1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)
Key Properties
Melting Point
150-151 °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 | 219.20 g/mol | CAS Common Chemistry |
| 219.19600000000003 g/mol | RDKit | |
| 219.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCN1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DXXHRZUOTPMGEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | N-Phthaloyl-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 0.7573000000000001 | RDKit |
| Molar Refractivity | 54.06180000000002 | RDKit |
