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Halofuginone Hydrobromide
CAS: 64924-67-0 | C16H18Br2ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64924-67-0
Molecular Formula:
C16H18Br2ClN3O3
Molecular Mass:
495.60 g/mol
Names and Synonyms:
Halofuginone Hydrobromide
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, hydrobromide (1:1), rel-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-(±)-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, monohydrobromide, rel-
RU 19110
Stenorol
Halofuginone hydrobromide
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-
Identifiers:
SMILES:
Br.O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChI:
InChI=1/C16H17BrClN3O3.BrH/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;1H/t14-,15+;/s2
Key Properties
Melting Point
247 °C (decomp)
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 | 495.60 g/mol | CAS Common Chemistry |
| 495.59900000000016 g/mol | RDKit | |
| 492.940343316 g/mol | RDKit | |
| Canonical SMILES | Br.O=C1C=2C=C(Cl)C(Br)=CC2N=CN1CC(=O)CC3NCCCC3O | CAS Common Chemistry |
| InChI | InChI=1/C16H17BrClN3O3.BrH/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;1H/t14-,15+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJUWEPZBTXEUMU-AJYMSAGVNA-N | CAS Common Chemistry |
| Melting Point | 247 °C (decomp) | CAS Common Chemistry |
| Name | Halofuginone hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 2.4624000000000006 | RDKit |
| Molar Refractivity | 105.69050000000003 | RDKit |
