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2-Amino-4,5-Dimethoxybenzoic Acid
CAS: 5653-40-7 | C9H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5653-40-7
Molecular Formula:
C9H11NO4
Molecular Mass:
197.19 g/mol
Names and Synonyms:
2-Amino-4,5-Dimethoxybenzoic Acid
Benzoic acid, 2-amino-4,5-dimethoxy-
Veratric acid, 6-amino-
2-Amino-4,5-dimethoxybenzoic acid
4,5-Dimethoxy-2-aminobenzoic acid
4,5-Dimethoxyanthranilic acid
6-Amino-3,4-dimethoxybenzoic acid
2-Carboxy-4,5-dimethoxyaniline
2-Amino-4,5-bis(methyloxy)benzoic acid
Identifiers:
SMILES:
COc1cc(N)c(C(=O)O)cc1OC
InChI:
InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
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 | 197.19 g/mol | CAS Common Chemistry |
| 197.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(OC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HJVAVGOPTDJYOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4,5-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.78 Ų | RDKit |
| LogP | 0.9842 | RDKit |
| Molar Refractivity | 50.91770000000002 | RDKit |
