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Phenylacetylglycine
CAS: 500-98-1 | C10H11NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
500-98-1
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
Phenylacetylglycine
Glycine, N-(2-phenylacetyl)-
Glycine, N-(phenylacetyl)-
Phenaceturic acid
N-(2-Phenylacetyl)glycine
Phenylacetylglycine
Phenacetylglycine
N-Phenacetylglycine
N-(Phenylacetyl)glycine
NSC 408424
NSC 92778
2-(2-Phenylacetamido)acetic acid
(2-Phenylacetyl)glycine
2-[(2-Phenylacetyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)Cc1ccccc1
InChI:
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
145 °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 | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Phenylacetylglycine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.2702 | RDKit |
| Molar Refractivity | 52.71260000000002 | RDKit |
