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Molecule
Benzoic Acid, 2-Amino-3,4,5-Trimethoxy-, Methyl Ester
CAS: 5035-82-5 · C11H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5035-82-5
- Molecular Formula
- C11H15NO5
- Molecular Mass
- 241.24 g/mol
Identifiers
CAS Registry Number
5035-82-5
SMILES
COC(=O)c1cc(OC)c(OC)c(OC)c1N
InChI Key
UPVUQELOASQBMY-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3
Names and Synonyms
- Benzoic Acid, 2-Amino-3,4,5-Trimethoxy-, Methyl Ester Synonym
- Benzoic acid, 2-amino-3,4,5-trimethoxy-, methyl ester Synonym
- Anthranilic acid, 3,4,5-trimethoxy-, methyl ester Synonym
- Methyl 2-amino-3,4,5-trimethoxybenzoate Synonym
- Methyl 3,4,5-trimethoxyanthranilate Synonym
- NSC 80816 Synonym
- Ethyl 2-amino-3,4,5-trimethoxybenzoate Synonym
- PPC 17D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.24 g/mol | CAS Common Chemistry |
| 241.24299999999997 g/mol | RDKit | |
| 241.243 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(OC)C(OC)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPVUQELOASQBMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-3,4,5-trimethoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.01 Ų | RDKit |
| LogP | 1.0812 | RDKit |
| 1.11 | chempirical lib | |
| Molar Refractivity | 61.84990000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 241.09502258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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
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MW = 241.24 g/mol. Edit any field — others recompute live.
