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Molecule
2-Amino-4,5-Dimethoxybenzoic Acid
CAS: 5653-40-7 · C9H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5653-40-7
- Molecular Formula
- C9H11NO4
- Molecular Mass
- 197.19 g/mol
Identifiers
CAS Registry Number
5653-40-7
SMILES
COc1cc(N)c(C(=O)O)cc1OC
InChI Key
HJVAVGOPTDJYOJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-4,5-Dimethoxybenzoic Acid Synonym
- Benzoic acid, 2-amino-4,5-dimethoxy- Synonym
- Veratric acid, 6-amino- Synonym
- 2-Amino-4,5-dimethoxybenzoic acid Synonym
- 4,5-Dimethoxy-2-aminobenzoic acid Synonym
- 4,5-Dimethoxyanthranilic acid Synonym
- 6-Amino-3,4-dimethoxybenzoic acid Synonym
- 2-Carboxy-4,5-dimethoxyaniline Synonym
- 2-Amino-4,5-bis(methyloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 197.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 197.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO4.
