| CAS Number | 82186-71-8 |
| Catalog Number | AG0056N5(AGN-PC-0ULLZV) |
| Chemical Name | 7-Bromo-6-chloro-3-(3-((3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one 2-hydroxypropanoate |
| IUPAC Name | 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid |
| InChI | InChI=1S/C16H17BrClN3O3.C3H6O3/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;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m0./s1 |
| InChI Key | GATQERNJKZPJNX-LDXVYITESA-N |
| MDL Number | MFCD00144429 |
| Molecular Formula | C19H23BrClN3O6 |
| Molecular Weight | 504.7594 |
| SMILES | C(C(O)=O)(C)O.O=C1C=2C(N=CN1CC(C[C@H]3[C@H](O)CCCN3)=O)=CC(Br)=C(Cl)C2 |
| Synonyms | 7-bromo-6-chloro-3,3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-quinazolinone-hydrolactate,
halofuginone lactate,
Halofuginone lactate,
82186-71-8,
SCHEMBL2562822,
CHEMBL1162014,
C-22970,
7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one 2-hydroxypropanoate,
Halocur,
UNII-6ZO4HT041C,
C16H17BrClN3O3.C3H6O3,
C16-H17-Br-Cl-N3-O3.C3-H6-O3,
7-Bromo-6-chloro-3,3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-quinazolinone-hydrolactate,
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| Complexity | 592 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 503.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 504.762g/mol |
| Monoisotopic Mass | 503.046g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number