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N-Ethoxycarbonyl-2-Ethoxy-1,2-Dihydroquinoline
CAS: 16357-59-8 | C14H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16357-59-8
Molecular Formula:
C14H17NO3
Molecular Mass:
247.29 g/mol
Names and Synonyms:
N-Ethoxycarbonyl-2-Ethoxy-1,2-Dihydroquinoline
1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester
N-(Ethoxycarbonyl)-2-ethoxy-1,2-dihydroquinoline
EEDQ
1-(Ethoxycarbonyl)-2-ethoxy-1,2-dihydroquinoline
2-Ethoxy-N-(ethoxycarbonyl)-1,2-dihydroquinoline
2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
N-Carbethoxy-2-ethoxy-1,2-dihydroquinoline
2-Ethoxy-1(2H)-quinolinecarboxylic acid ethyl ester
Ethyl 2-ethoxy-1(2H)-quinolinecarboxylate
NSC 147831
Identifiers:
SMILES:
CCOC(=O)N1c2ccccc2C=CC1OCC
InChI:
InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3
Key Properties
Boiling Point
125-128 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
56.5 °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 | 247.29 g/mol | CAS Common Chemistry |
| 247.29399999999998 g/mol | RDKit | |
| 247.120843404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline | CAS Common Chemistry |
| Boiling Point | 125-128 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N1C=2C=CC=CC2C=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKQLYSROISKDLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline | CAS Common Chemistry |
| N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| LogP | 3.0389000000000017 | RDKit |
| Molar Refractivity | 70.39100000000003 | RDKit |
