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2-Hydroxyhippuric Acid
CAS: 16555-77-4 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16555-77-4
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
2-Hydroxyhippuric Acid
Acetic acid, 2-(benzoylamino)-2-hydroxy-
Hippuric acid, α-hydroxy-
Acetic acid, (benzoylamino)hydroxy-
2-(Benzoylamino)-2-hydroxyacetic acid
Benzamidohydroxyacetic acid
α-Hydroxyhippuric acid
2-Hydroxyhippuric acid
2-Benzamido-2-hydroxyaceticacid
2-Hydroxy-2-(phenylformamido)acetic acid
2-Benzamido-2-hydroxyacetic acid
Identifiers:
SMILES:
O=C(O)C(O)N=C(O)c1ccccc1
InChI:
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
Key Properties
Melting Point
208-213 °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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17400000000004 g/mol | RDKit | |
| 195.05315776799998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)NC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GCWCVCCEIQXUQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-213 °C | CAS Common Chemistry |
| Name | 2-Hydroxyhippuric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 0.39420000000000016 | RDKit |
| Molar Refractivity | 49.25040000000002 | RDKit |
