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Molecule
Febrifugine
CAS: 24159-07-7 · C16H19N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24159-07-7
- Molecular Formula
- C16H19N3O3
- Molecular Mass
- 301.35 g/mol
Identifiers
CAS Registry Number
24159-07-7
SMILES
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O
InChI Key
FWVHWDSCPKXMDB-CABCVRRESA-N
InChI
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Names and Synonyms
- Febrifugine Synonym
- 4(3H)-Quinazolinone, 3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]- Synonym
- Febrifugine Synonym
- 3-[3-[(2R,3S)-3-Hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone Synonym
- β-Dichroine Synonym
- Dichroin B Synonym
- β-Dichroin Synonym
- (+)-Febrifugine Synonym
- NSC 315535 Synonym
- trans-(+)-Febrifugine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Febrifugine | CAS Common Chemistry |
| Molecular Mass | 301.35 g/mol | CAS Common Chemistry |
| 301.34600000000006 g/mol | RDKit | |
| 301.346 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2N=CN1CC(=O)CC3NCCCC3O | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWVHWDSCPKXMDB-CABCVRRESA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 3-[3-[(2R,3S)-3-Hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.22 Ų | RDKit |
| 90.76 Ų | chempirical lib | |
| LogP | 0.4685999999999995 | RDKit |
| 0.4686 | RDKit | |
| Molar Refractivity | 82.65850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 301.14264146799997 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
100
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40
20
0 ppm
| 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.
External Resources
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MW = 301.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H19N3O3.
