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Sigma-LIGAND-1 50mg

CAT: 0628-A20242-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20242-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139652-01-0

Chemical Information

Sigma-LIGAND-1
CAS Number139652-01-0
PubChem CID9890959
IUPAC Name6-[6-(4-hydroxypiperidin-1-yl)hexoxy]-3-methyl-2-phenylchromen-4-one
Molecular FormulaC27H33NO4
Molecular Weight435.6
XLogP5.2
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity634
SMILES
CC1=C(OC2=C(C1=O)C=C(C=C2)OCCCCCCN3CCC(CC3)O)C4=CC=CC=C4
InChI
InChI=1S/C27H33NO4/c1-20-26(30)24-19-23(11-12-25(24)32-27(20)21-9-5-4-6-10-21)31-18-8-3-2-7-15-28-16-13-22(29)14-17-28/h4-6,9-12,19,22,29H,2-3,7-8,13-18H2,1H3
InChIKey
RFUIYSLMVBVREF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sigma-LIGAND-1
CAS: 139652-01-0
CID: 9890959
Formula: C27H33NO4
MW: 435.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass435.24095853
Monoisotopic Mass435.24095853
Topological Polar Surface Area59 Ų
Heavy Atom Count32
Formal Charge0
Complexity634
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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