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Molecule
N-Phthaloyl-Β-Alanine
CAS: 3339-73-9 · C11H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3339-73-9
- Molecular Formula
- C11H9NO4
- Molecular Mass
- 219.20 g/mol
Identifiers
CAS Registry Number
3339-73-9
SMILES
O=C(O)CCN1C(=O)c2ccccc2C1=O
InChI Key
DXXHRZUOTPMGEH-UHFFFAOYSA-N
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)
Names and Synonyms
- N-Phthaloyl-Β-Alanine Common Name
- NSC 401084 Synonym
- 2H-Isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo- Synonym
- 2-Isoindolinepropionic acid, 1,3-dioxo- Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propanoic acid Synonym
- β-Alanine, N-phthaloyl- Synonym
- 1,3-Dioxo-2-isoindolinepropionic acid Synonym
- 3-Phthalimidopropionic acid Synonym
- β-Phthalimidopropionic acid Synonym
- N-Phthaloyl-β-alanine Synonym
- β-(N-Phthalimido)propionic acid Synonym
- Phthalimido-β-alanine Synonym
- 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid Synonym
- 3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionic Acid Synonym
- 3-Phthalimidoylpropionic acid Synonym
- 3-Phthalimidopropanoic acid Synonym
- 3-(1,3-Dioxoisoindolin-2-yl)propanoic acid Synonym
- 3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid Synonym
- 3-(1,3-Dioxoisoindol-2-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.20 g/mol | CAS Common Chemistry |
| 219.19600000000003 g/mol | RDKit | |
| 219.196 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 |
| 74.45 Ų | chempirical lib | |
| LogP | 0.7573000000000001 | RDKit |
| 0.7573 | RDKit | |
| Molar Refractivity | 54.06180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 219.053157768 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 219.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO4.
