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P-Methylhippuric Acid
CAS: 27115-50-0 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27115-50-0
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
P-Methylhippuric Acid
Glycine, N-(4-methylbenzoyl)-
Hippuric acid, p-methyl-
N-(4-Methylbenzoyl)glycine
p-Methylhippuric acid
p-Toluric acid
4-Methylhippuric acid
N-(p-Methylbenzoyl)glycine
NSC 126814
[[(4-Methylphenyl)carbonyl]amino]acetic acid
(4-Methylbenzoylamino)acetic acid
2-[(4-Methylbenzoyl)amino]acetic acid
2-[(4-Methylphenyl)formamido]acetic acid
Identifiers:
SMILES:
Cc1ccc(C(=O)NCC(=O)O)cc1
InChI:
InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Key Properties
Melting Point
161-162 °C
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 | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NRSCPTLHWVWLLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | p-Methylhippuric acid | 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 | 66.4 Ų | RDKit |
| LogP | 0.8094199999999998 | RDKit |
| Molar Refractivity | 51.14800000000002 | RDKit |
