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Molecule
Benzoic Acid, 2-Amino-4,5-Bis(2-Methoxyethoxy)-, Ethyl Ester, Hydrochloride (1:1)
CAS: 183322-17-0 · C15H24ClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183322-17-0
- Molecular Formula
- C15H24ClNO6
- Molecular Mass
- 349.81 g/mol
Identifiers
CAS Registry Number
183322-17-0
SMILES
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N.Cl
InChI Key
CVAXGYHQKOQSDV-UHFFFAOYSA-N
InChI
InChI=1S/C15H23NO6.ClH/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3;/h9-10H,4-8,16H2,1-3H3;1H
Names and Synonyms
- Benzoic Acid, 2-Amino-4,5-Bis(2-Methoxyethoxy)-, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride Synonym
- 2-Amino-4,5-bis(2-methoxyethoxy)benzoic acid ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.81 g/mol | CAS Common Chemistry |
| 349.811 g/mol | RDKit | |
| 349.808 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C1=CC(OCCOC)=C(OCCOC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO6.ClH/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3;/h9-10H,4-8,16H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CVAXGYHQKOQSDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.24000000000001 Ų | RDKit |
| 89.24 Ų | RDKit | |
| LogP | 1.9177 | RDKit |
| Molar Refractivity | 88.80090000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 349.12921516800003 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 349.81 g/mol. Edit any field — others recompute live.
