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2-Amino-2-Phenylbutyric Acid
CAS: 5438-07-3 | C10H13NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5438-07-3
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
2-Amino-2-Phenylbutyric Acid
Benzeneacetic acid, α-amino-α-ethyl-
Butyric acid, 2-amino-2-phenyl-
α-Amino-α-ethylbenzeneacetic acid
2-Ethyl-2-phenylglycine
NSC 16593
2-Amino-2-phenylbutyric acid
2-Amino-2-phenylbutanoic acid
(±)-2-Amino-2-phenylbutyric acid
DL-2-Amino-2-phenylbutyric acid
2-Azaniumyl-2-phenylbutanoate
Identifiers:
SMILES:
CCC(N)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)
Key Properties
Melting Point
275 °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 | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=UBXUDSPYIGPGGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C | CAS Common Chemistry |
| Name | 2-Amino-2-phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3352000000000002 | RDKit |
| Molar Refractivity | 50.23420000000002 | RDKit |
