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Molecule
1,4-Benzenedicarboxylic Acid, 2-Amino-, 1,4-Dimethyl Ester
CAS: 5372-81-6 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5372-81-6
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
5372-81-6
SMILES
COC(=O)c1ccc(C(=O)OC)c(N)c1
InChI Key
DSSKDXUDARIMTR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3
Names and Synonyms
- 1,4-Benzenedicarboxylic Acid, 2-Amino-, 1,4-Dimethyl Ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester Synonym
- Terephthalic acid, amino-, dimethyl ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester Synonym
- Dimethyl 3-aminoterephthalate Synonym
- Dimethyl 2-aminoterephthalate Synonym
- 2-Aminoterephthalic acid dimethyl ester Synonym
- Dimethyl aminoterephthalate Synonym
- Dimethyl 2-aminobenzene-1,4-dicarboxylate Synonym
- Dimethyl o-aminoterephthalate Synonym
- NSC 20561 Synonym
- Dimethyl 2-aminobenzene-1,4-dioate Synonym
- Methyl 2-amino-4-carbomethoxybenzoate Synonym
- 1,4-Dimethyl 2-aminobenzene-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20099999999996 g/mol | RDKit | |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=O)OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSSKDXUDARIMTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279-280 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 0.8420000000000001 | RDKit |
| 0.842 | RDKit | |
| Molar Refractivity | 53.533400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 209.20 g/mol. Edit any field — others recompute live.
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