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Benzoic Acid, 2-Amino-3,4,5-Trimethoxy-, Methyl Ester
CAS: 5035-82-5 | C11H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5035-82-5
Molecular Formula:
C11H15NO5
Molecular Mass:
241.24 g/mol
Names and Synonyms:
Benzoic Acid, 2-Amino-3,4,5-Trimethoxy-, Methyl Ester
Benzoic acid, 2-amino-3,4,5-trimethoxy-, methyl ester
Anthranilic acid, 3,4,5-trimethoxy-, methyl ester
Methyl 2-amino-3,4,5-trimethoxybenzoate
Methyl 3,4,5-trimethoxyanthranilate
NSC 80816
Ethyl 2-amino-3,4,5-trimethoxybenzoate
PPC 17D
Identifiers:
SMILES:
COC(=O)c1cc(OC)c(OC)c(OC)c1N
InChI:
InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3
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 | 241.24 g/mol | CAS Common Chemistry |
| 241.24299999999997 g/mol | RDKit | |
| 241.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(OC)C(OC)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPVUQELOASQBMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-3,4,5-trimethoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.01 Ų | RDKit |
| LogP | 1.0812 | RDKit |
| Molar Refractivity | 61.84990000000003 | RDKit |
