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Molecule
2-Amino-3,4,5-Trimethoxybenzoic Acid
CAS: 61948-85-4 · C10H13NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61948-85-4
- Molecular Formula
- C10H13NO5
- Molecular Mass
- 227.22 g/mol
Identifiers
CAS Registry Number
61948-85-4
SMILES
COc1cc(C(=O)O)c(N)c(OC)c1OC
InChI Key
JSHSRQCOCMIIPA-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-3,4,5-Trimethoxybenzoic Acid Synonym
- Benzoic acid, 2-amino-3,4,5-trimethoxy- Synonym
- 2-Amino-3,4,5-trimethoxybenzoic acid Synonym
- 3,4,5-Trimethoxyanthranilic acid Synonym
- NSC 81441 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.22 g/mol | CAS Common Chemistry |
| 227.21599999999995 g/mol | RDKit | |
| 227.216 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 |
| 0.9928 | RDKit | |
| Molar Refractivity | 57.469700000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 227.079372516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
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200 ppm
180
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140
120
100
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20
0 ppm
| 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.
External Resources
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MW = 227.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO5.
