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Benzoic Acid, 2-Amino-4,5-Dimethoxy-, Methyl Ester
CAS: 26759-46-6 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26759-46-6
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
26759-46-6
SMILES
COC(=O)c1cc(OC)c(OC)cc1N
InChI Key
QQFHCCQSCQBKBG-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3
Names and Synonyms
- Benzoic Acid, 2-Amino-4,5-Dimethoxy-, Methyl Ester Synonym
- Benzoic acid, 2-amino-4,5-dimethoxy-, methyl ester Synonym
- Veratric acid, 6-amino-, methyl ester Synonym
- Methyl 6-amino-3,4-dimethoxybenzoate Synonym
- Methyl 4,5-dimethoxyanthranilate Synonym
- Methyl 2-amino-4,5-dimethoxybenzoate Synonym
- 2-Amino-4,5-dimethoxybenzoic acid methyl ester Synonym
- Methyl 6-aminoveratrate Synonym
- 4,5-Dimethoxyanthranilic acid methyl ester Synonym
- 2-Methoxycarbonyl-4,5-methoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999998 g/mol | RDKit | |
| 211.217 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(OC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQFHCCQSCQBKBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-4,5-dimethoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.78 Ų | RDKit |
| LogP | 1.0726 | RDKit |
| 1.01 | chempirical lib | |
| Molar Refractivity | 55.29790000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 211.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
Related
Related molecules
Other compounds with formula C10H13NO4.
