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(Rac) -SHIN2

CAT: 0127-BUP21505-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21505-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2204289-53-0
MDL Number
MFCD34604147
Purity
=98%
Smiles
N#CC1=C(OC=2NN=C(C2C1(C=3C=C(C#CCCCO)C=C(C3)CO)C(C)C)C)N

Chemical Information

(Rac)-SHIN2
CAS Number2204289-53-0
PubChem CID134335035
IUPAC Name6-amino-4-[3-(hydroxymethyl)-5-(5-hydroxypent-1-ynyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
Molecular FormulaC23H26N4O3
Molecular Weight406.5
XLogP3.1
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity773
SMILES
CC1=C2C(=NN1)OC(=C(C2(C3=CC(=CC(=C3)C#CCCCO)CO)C(C)C)C#N)N
InChI
InChI=1S/C23H26N4O3/c1-14(2)23(19(12-24)21(25)30-22-20(23)15(3)26-27-22)18-10-16(7-5-4-6-8-28)9-17(11-18)13-29/h9-11,14,28-29H,4,6,8,13,25H2,1-3H3,(H,26,27)
InChIKey
IWUCUJZMKDHLOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Rac)-SHIN2
CAS: 2204289-53-0
CID: 134335035
Formula: C23H26N4O3
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass406.20049070
Monoisotopic Mass406.20049070
Topological Polar Surface Area128 Ų
Heavy Atom Count30
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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