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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
Names and Synonyms:
P-Aminohippuric Acid
Glycine, N-(4-aminobenzoyl)-
Hippuric acid, p-amino-
N-(4-Aminobenzoyl)glycine
N-(p-Aminobenzoyl)glycine
PAH
p-Aminohippuric acid
4-Aminohippuric acid
(p-Aminobenzoyl)glycine
PAH (amino acid)
4-Aminobenzoylglycine
N-(4-Aminobenzoyl)aminoacetic acid
NSC 13064
NSC 7550
(4-Aminobenzoylamino)acetic acid
2-[(4-Aminobenzoyl)amino]acetic acid
2-(4-Aminobenzamido)aceticacid
2-[(4-Aminophenyl)formamido]acetic acid
Identifiers:
SMILES:
Nc1ccc(C(=O)NCC(=O)O)cc1
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)
Key Properties
Melting Point
198-199 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.19000000000003 g/mol | RDKit | |
| 194.06914218 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 |
| Molar Refractivity | 50.82340000000001 | RDKit |
