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Halofuginone Hydrochloride

CAT: 0572-TRC-H102500-5MGSize: 5 mgDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-H102500-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217623-74-9
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: I
Purity
>95% (HPLC)
Smiles
Cl.O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
Molecular Formula
C16 H17 Br Cl N3 O3 . Cl H
Molecular Weight
451.14
InChI
InChI=1S/C16H17BrClN3O3.ClH/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+;/m0./s1
Additionnal Information
IUPAC name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Halofuginone hydrochloride
CAS Number1217623-74-9
PubChem CID57505105
IUPAC Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
Molecular FormulaC16H18BrCl2N3O3
Molecular Weight451.1
Topological Polar Surface Area82
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity533
SMILES
C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Cl
InChI
InChI=1S/C16H17BrClN3O3.ClH/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+;/m1./s1
InChIKey
XFFYBQUXAJOKAL-LIOBNPLQSA-N
Chemical Structure
2D Structure
2D structure of Halofuginone hydrochloride
CAS: 1217623-74-9
CID: 57505105
Formula: C16H18BrCl2N3O3
MW: 451.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass448.99086
Monoisotopic Mass448.99086
Topological Polar Surface Area82 Ų
Heavy Atom Count25
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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T84443-01Halofuginone hydrochloride
HY-N1584BHalofuginone (hydrochloride)
HY-N1584BRHalofuginone (hydrochloride) (Standard)
sc-491543Halofuginone-13C,15N2 hydrochloride
BA2045-25Halofuginone

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