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Amfonelic Acid
CAS: 15180-02-6 | C18H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15180-02-6
Molecular Formula:
C18H16N2O3
Molecular Mass:
308.34 g/mol
Names and Synonyms:
Amfonelic Acid
1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)-
1,8-Naphthyridine-3-carboxylic acid, 7-benzyl-1-ethyl-1,4-dihydro-4-oxo-
1-Ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid
Amfonelic acid
7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid
NCA
Win 25978
NSC 100638
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChI:
InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)
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 | 308.34 g/mol | CAS Common Chemistry |
| 308.337 g/mol | RDKit | |
| 308.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=CC=C2C1=O)CC=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WHHHJDGNBVQNAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amfonelic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 2.705400000000001 | RDKit |
| Molar Refractivity | 87.88430000000004 | RDKit |
