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1,3-Dihydro-Α-Methyl-1,3-Dioxo-2H-Isoindole-2-Acetic Acid
CAS: 21860-84-4 | C11H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21860-84-4
Molecular Formula:
C11H9NO4
Molecular Mass:
219.20 g/mol
Names and Synonyms:
1,3-Dihydro-Α-Methyl-1,3-Dioxo-2H-Isoindole-2-Acetic Acid
2H-Isoindole-2-acetic acid, 1,3-dihydro-α-methyl-1,3-dioxo-
2-Isoindolineacetic acid, α-methyl-1,3-dioxo-
1,3-Dihydro-α-methyl-1,3-dioxo-2H-isoindole-2-acetic acid
Alanine, N-phthaloyl-
2-Phthalimidopropionic acid
1,3-Dihydro-1,3-dioxo-α-methyl-2H-isoindole-2-acetic acid
N-Phthalyl-DL-alanine
N-Phthaloyl-DL-alanine
NSC 13404
2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid
DL-N-Phthaloylalanine
2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
2-Phthalimidopropanoic acid
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
Identifiers:
SMILES:
CC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)
Key Properties
Melting Point
164 °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 |
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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 |
| 219.196 g/mol | RDKit | |
| 219.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OZWUITKBAWTEAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-α-methyl-1,3-dioxo-2H-isoindole-2-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 0.7557000000000003 | RDKit |
| Molar Refractivity | 54.03980000000002 | RDKit |
