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JAK-IN-3

CAT: 0607-BA4923-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4923-1Size:1 mg
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CAS Number
1400876-94-9
Form
A solid
Molecular Formula
C18H20N4O3
Molecular Weight
340.38
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Jak-IN-3
CAS Number1400876-94-9
PubChem CID68291755
IUPAC Name4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Molecular FormulaC18H20N4O3
Molecular Weight340.4
XLogP1.2
Topological Polar Surface Area113
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity458
SMILES
C[C@H]([C@@H](CO)NC1=C(C=NN2C1=CC(=C2)C3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1
InChIKey
PRWQQLFMBINSAW-IAQYHMDHSA-N
Chemical Structure
2D Structure
2D structure of Jak-IN-3
CAS: 1400876-94-9
CID: 68291755
Formula: C18H20N4O3
MW: 340.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.4
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass340.15354051
Monoisotopic Mass340.15354051
Topological Polar Surface Area113 Ų
Heavy Atom Count25
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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