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Molecule
Repirinast
CAS: 73080-51-0 · C20H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73080-51-0
- Molecular Formula
- C20H21NO5
- Molecular Mass
- 355.39 g/mol
Identifiers
CAS Registry Number
73080-51-0
SMILES
Cc1ccc2c(nc(O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
InChI Key
NFQIAEMCQGTTIR-UHFFFAOYSA-N
InChI
InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
Names and Synonyms
- Repirinast Synonym
- 4H-Pyrano[3,2-c]quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, 3-methylbutyl ester Synonym
- MY 5116 Synonym
- Repirinast Synonym
- Romet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.39 g/mol | CAS Common Chemistry |
| 355.3900000000001 g/mol | RDKit | |
| 357.406 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC(C)C)C=1OC=2C=3C=CC(=C(C3NC(=O)C2C(=O)C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=NFQIAEMCQGTTIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-241 °C | CAS Common Chemistry |
| Name | Repirinast | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.63000000000001 Ų | RDKit |
| 89.63 Ų | RDKit | |
| 85.19 Ų | chempirical lib | |
| LogP | 3.866540000000003 | RDKit |
| 3.8665 | RDKit | |
| Molar Refractivity | 98.66130000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 355.141972772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 355.39 g/mol. Edit any field — others recompute live.
