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Molecule
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
Identifiers
CAS Registry Number
55837-20-2
SMILES
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChI Key
LVASCWIMLIKXLA-PVRQQBJHNA-N
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
Names and Synonyms
- Halofuginone Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, rel- Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, trans-(±)- Synonym
- rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone Synonym
- Halofuginone Synonym
- 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, trans- Synonym
- Tempostatin Synonym
- Kriptazen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.69 g/mol | CAS Common Chemistry |
| 414.6870000000001 g/mol | RDKit | |
| 414.687 g/mol | RDKit | |
| 414.684 g/mol | chempirical lib | |
| 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 |
| 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 | 1.8844999999999996 | RDKit |
| 1.8845 | RDKit | |
| Molar Refractivity | 95.36850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 413.014181184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 414.69 g/mol. Edit any field — others recompute live.
