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Molecule
Halofuginone Hydrobromide
CAS: 64924-67-0 · C16H18Br2ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64924-67-0
- Molecular Formula
- C16H18Br2ClN3O3
- Molecular Mass
- 495.60 g/mol
Identifiers
CAS Registry Number
64924-67-0
SMILES
Br.O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChI Key
SJUWEPZBTXEUMU-AJYMSAGVNA-N
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
Names and Synonyms
- Halofuginone Hydrobromide Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, hydrobromide (1:1), rel- Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-(±)- Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, monohydrobromide, rel- Synonym
- RU 19110 Synonym
- Stenorol Synonym
- Halofuginone hydrobromide Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.60 g/mol | CAS Common Chemistry |
| 495.59900000000016 g/mol | RDKit | |
| 495.599 g/mol | RDKit | |
| 495.596 g/mol | chempirical lib | |
| 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 |
| 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 | 2.4624000000000006 | RDKit |
| 2.4624 | RDKit | |
| Molar Refractivity | 105.69050000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 492.940343316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 495.60 g/mol. Edit any field — others recompute live.
