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Molecule
Sodium Hippurate
CAS: 532-94-5 · C9H9NNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-94-5
- Molecular Formula
- C9H9NNaO3
- Molecular Mass
- 202.17 g/mol
Identifiers
CAS Registry Number
532-94-5
SMILES
O=C(O)CN=C(O)c1ccccc1.[Na]
InChI Key
DNCFUJWSNCPMHC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);
Names and Synonyms
- Sodium Hippurate Synonym
- Glycine, N-benzoyl-, sodium salt (1:1) Synonym
- Hippuric acid, monosodium salt Synonym
- Glycine, N-benzoyl-, monosodium salt Synonym
- Sodium hippurate Synonym
- Hippuric acid sodium salt Synonym
- N-Benzoylglycine sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.17 g/mol | CAS Common Chemistry |
| 202.16500000000002 g/mol | RDKit | |
| 202.165 g/mol | RDKit | |
| 203.173 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=DNCFUJWSNCPMHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium hippurate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.695 | RDKit |
| 0.73 | chempirical lib | |
| Molar Refractivity | 53.86460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 202.048012428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.17 g/mol. Edit any field — others recompute live.
