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Methylhippuric Acid
CAS: 42013-20-7 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42013-20-7
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
Methylhippuric Acid
Glycine, N-(2-methylbenzoyl)-
N-(2-Methylbenzoyl)glycine
o-Toluric acid
o-Methylhippuric acid
2-Methylhippuric acid
NSC 163983
(2-Methyl-benzoylamino)-acetic acid
2-[(2-Methylbenzoyl)amino]acetic acid
2-[(2-Methylphenyl)formamido]acetic acid
Identifiers:
SMILES:
Cc1ccccc1C(O)=NCC(=O)O
InChI:
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Key Properties
Melting Point
165 °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 |
| 193.20199999999997 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylhippuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YOEBAVRJHRCKRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 2-Methylhippuric acid | CAS Common Chemistry |
| 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 | 69.89 Ų | RDKit |
| LogP | 1.38422 | RDKit |
| Molar Refractivity | 52.847600000000014 | RDKit |
