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3-Methylhippuric Acid
CAS: 27115-49-7 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27115-49-7
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
3-Methylhippuric Acid
Glycine, N-(3-methylbenzoyl)-
Hippuric acid, m-methyl-
Hippuric acid, 3-methyl-
N-(3-Methylbenzoyl)glycine
m-Methylhippuric acid
m-Toluric acid
3-Methylbenzoylglycine
3-Methylhippuric acid
NSC 201735
(3-Methyl-benzoylamino)-acetic acid
2-[(3-Methylbenzoyl)amino]acetic acid
2-[(3-Methylphenyl)formamido]acetic acid
Identifiers:
SMILES:
Cc1cccc(C(O)=NCC(=O)O)c1
InChI:
InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
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 |
| 193.202 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YKAKNMHEIJUKEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 52.84760000000002 | RDKit |
