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Sodium P-Aminohippurate
CAS: 94-16-6 | C9H10N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-16-6
Molecular Formula:
C9H10N2NaO3
Molecular Mass:
217.18 g/mol
Names and Synonyms:
Sodium P-Aminohippurate
Glycine, N-(4-aminobenzoyl)-, sodium salt (1:1)
Hippuric acid, p-amino-, monosodium salt
Glycine, N-(4-aminobenzoyl)-, monosodium salt
Hippuric acid, p-amino-, sodium salt
p-Aminohippuric acid sodium salt
Sodium p-aminohippurate
Aminohippurate sodium
Identifiers:
SMILES:
Nc1ccc(C(=O)NCC(=O)O)cc1.[Na]
InChI:
InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);
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 | 217.18 g/mol | CAS Common Chemistry |
| 217.18000000000004 g/mol | RDKit | |
| 217.05891146 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=QSNFMORCYWCZGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium p-aminohippurate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | -0.2976000000000003 | RDKit |
| Molar Refractivity | 56.577400000000004 | RDKit |
