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ATR-IN-4

CAT: 0607-BA3714-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3714-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2574545-45-0
Form
A solid
Molecular Formula
C18H20N8O
Molecular Weight
364.40
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Atr-IN-4
CAS Number2574545-45-0
PubChem CID155438987
IUPAC Name(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-7-(1H-pyrazol-5-yl)imidazo[1,5-b]pyridazin-2-yl]morpholine
Molecular FormulaC18H20N8O
Molecular Weight364.4
XLogP0.9
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity524
SMILES
C[C@@H]1COCCN1C2=NN3C(=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C
InChI
InChI=1S/C18H20N8O/c1-12-11-27-8-7-25(12)17-9-13(15-4-6-21-24(15)2)16-10-19-18(26(16)23-17)14-3-5-20-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKey
BUTVLOCHWATRAS-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-4
CAS: 2574545-45-0
CID: 155438987
Formula: C18H20N8O
MW: 364.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.4
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass364.17600729
Monoisotopic Mass364.17600729
Topological Polar Surface Area89.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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