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Halofuginone
CAS: 55837-20-2 | C16H17BrClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55837-20-2
Molecular Formula:
C16H17BrClN3O3
Molecular Mass:
414.69 g/mol
Names and Synonyms:
Halofuginone
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, rel-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, trans-(±)-
rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone
Halofuginone
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, trans-
Tempostatin
Kriptazen
Identifiers:
SMILES:
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChI:
InChI=1/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/s2
Key Properties
Melting Point
192-195 °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 | 414.69 g/mol | CAS Common Chemistry |
| 414.6870000000001 g/mol | RDKit | |
| 413.014181184 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(Cl)C(Br)=CC2N=CN1CC(=O)CC3NCCCC3O | CAS Common Chemistry |
| InChI | InChI=1/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVASCWIMLIKXLA-PVRQQBJHNA-N | CAS Common Chemistry |
| Melting Point | 192-195 °C | CAS Common Chemistry |
| Name | Halofuginone | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 1.8844999999999996 | RDKit |
| Molar Refractivity | 95.36850000000004 | RDKit |
