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Upadacitinib Impurity 163

CAT: 1299-RM-U220163-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-U220163-01Size:10 mg
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CAS Number
24241-18-7
Synonyms
3,5-dibromopyrazin-2-amine
Molecular Formula
C4H3Br2N3
Molecular Weight
252.9
Target Alternative Name
Upadacitinib

Chemical Information

2-Amino-3,5-dibromopyrazine
CAS Number24241-18-7
PubChem CID620004
IUPAC Name3,5-dibromopyrazin-2-amine
Molecular FormulaC4H3Br2N3
Molecular Weight252.89
XLogP1.5
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity99
SMILES
C1=C(N=C(C(=N1)N)Br)Br
InChI
InChI=1S/C4H3Br2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)
InChIKey
DTLBKXRFWUERQN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-3,5-dibromopyrazine
CAS: 24241-18-7
CID: 620004
Formula: C4H3Br2N3
MW: 252.89
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.89
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass252.86732
Monoisotopic Mass250.86937
Topological Polar Surface Area51.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity99.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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