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Molecule
Sodium P-Aminohippurate
CAS: 94-16-6 · C9H10N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-16-6
- Molecular Formula
- C9H10N2NaO3
- Molecular Mass
- 217.18 g/mol
Identifiers
CAS Registry Number
94-16-6
SMILES
Nc1ccc(C(=O)NCC(=O)O)cc1.[Na]
InChI Key
QSNFMORCYWCZGN-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium P-Aminohippurate Synonym
- Glycine, N-(4-aminobenzoyl)-, sodium salt (1:1) Synonym
- Hippuric acid, p-amino-, monosodium salt Synonym
- Glycine, N-(4-aminobenzoyl)-, monosodium salt Synonym
- Hippuric acid, p-amino-, sodium salt Synonym
- p-Aminohippuric acid sodium salt Synonym
- Sodium p-aminohippurate Synonym
- Aminohippurate sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.18 g/mol | CAS Common Chemistry |
| 217.18000000000004 g/mol | RDKit | |
| 218.188 g/mol | chempirical lib | |
| 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 |
| -0.2976 | RDKit | |
| Molar Refractivity | 56.577400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 217.05891146 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 217.18 g/mol. Edit any field — others recompute live.
