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Molecule
P-Aminohippuric Acid
CAS: 61-78-9 · C9H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61-78-9
- Molecular Formula
- C9H10N2O3
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
61-78-9
SMILES
Nc1ccc(C(=O)NCC(=O)O)cc1
InChI Key
HSMNQINEKMPTIC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O3/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
- P-Aminohippuric Acid Common Name
- Glycine, N-(4-aminobenzoyl)- Synonym
- Hippuric acid, p-amino- Synonym
- N-(4-Aminobenzoyl)glycine Synonym
- N-(p-Aminobenzoyl)glycine Synonym
- PAH Synonym
- p-Aminohippuric acid Synonym
- 4-Aminohippuric acid Synonym
- (p-Aminobenzoyl)glycine Synonym
- PAH (amino acid) Synonym
- 4-Aminobenzoylglycine Synonym
- N-(4-Aminobenzoyl)aminoacetic acid Synonym
- NSC 13064 Synonym
- NSC 7550 Synonym
- (4-Aminobenzoylamino)acetic acid Synonym
- 2-[(4-Aminobenzoyl)amino]acetic acid Synonym
- 2-(4-Aminobenzamido)aceticacid Synonym
- 2-[(4-Aminophenyl)formamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.19000000000003 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.39 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O3/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=HSMNQINEKMPTIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C | CAS Common Chemistry |
| Name | p-Aminohippuric 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 | 92.42 Ų | RDKit |
| LogP | 0.08319999999999966 | RDKit |
| 0.0832 | RDKit | |
| Molar Refractivity | 50.82340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 194.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 194.19 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O3.
