Back to Search
2-Amino-3,4,5-Trimethoxybenzoic Acid
CAS: 61948-85-4 | C10H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61948-85-4
Molecular Formula:
C10H13NO5
Molecular Mass:
227.22 g/mol
Names and Synonyms:
2-Amino-3,4,5-Trimethoxybenzoic Acid
Benzoic acid, 2-amino-3,4,5-trimethoxy-
2-Amino-3,4,5-trimethoxybenzoic acid
3,4,5-Trimethoxyanthranilic acid
NSC 81441
Identifiers:
SMILES:
COc1cc(C(=O)O)c(N)c(OC)c1OC
InChI:
InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)
Key Properties
Melting Point
136-137 °C
CAS Common Chemistry
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 | 227.22 g/mol | CAS Common Chemistry |
| 227.21599999999995 g/mol | RDKit | |
| 227.079372516 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(OC)C(OC)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JSHSRQCOCMIIPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 2-Amino-3,4,5-trimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.01 Ų | RDKit |
| LogP | 0.9927999999999999 | RDKit |
| Molar Refractivity | 57.469700000000024 | RDKit |
