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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₁₆H₁₈Br₂ClN₃O₃

Molecular Weight

495.6 g/mol

InChI Key

SJUWEPZBTXEUMU-NUNOUFIPSA-N

1 2D Structure

Halofuginone Hydrobromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-6-chloro-3-[3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide

2.1.2 InChI

InChI=1S/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-;/m1./s1

2.1.3 InChI Key

SJUWEPZBTXEUMU-NUNOUFIPSA-N

2.1.4 Canonical SMILES

C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br

2.1.5 Isomeric SMILES

C1C[C@H](C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈Br₂ClN₃O₃
Molecular Weight	495.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	494.93829 g/mol
Monoisotopic Mass	492.94034 g/mol
Topological Polar Surface Area	82 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2