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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
Names and Synonyms:
Febrifugine
4(3H)-Quinazolinone, 3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-
Febrifugine
3-[3-[(2R,3S)-3-Hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone
β-Dichroine
Dichroin B
β-Dichroin
(+)-Febrifugine
NSC 315535
trans-(+)-Febrifugine
Identifiers:
SMILES:
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O
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
Key Properties
Melting Point
145 °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 | 301.35 g/mol | CAS Common Chemistry |
| 301.34600000000006 g/mol | RDKit | |
| 301.14264146799997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Febrifugine | CAS Common Chemistry |
| 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 |
| Febrifugine | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.22 Ų | RDKit |
| LogP | 0.4685999999999995 | RDKit |
| Molar Refractivity | 82.65850000000003 | RDKit |
