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THK-5475

CAT: 0931-T87521-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T87521-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2410554-19-5
Target
Others
Related Pathways
Others
Bioactivity
THK-5475, a precursor of the monoamine oxidase-B (MAO-B) imaging probe THK-5470, could be used for studying neurological diseases.
Smiles
O(C[C@H](OC1CCCCO1)COS(=O)(=O)C2=CC=C(C)C=C2)C3=CC4=C(N=C(C=C4)C=5C=CC(C)=NC5)C=C3
Molecular Formula
C30H32N2O6S
Molecular Weight
548.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-3-((2-(6-Methylpyridin-3-yl)quinolin-6-yl)oxy)-2-((tetrahydro-2H-pyran-2-yl)oxy)propyl 4-methylbenzenesulfonate
CAS Number2410554-19-5
PubChem CID162641018
IUPAC Name[(2S)-3-[2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
Molecular FormulaC30H32N2O6S
Molecular Weight548.7
XLogP5.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity845
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](COC2=CC3=C(C=C2)N=C(C=C3)C4=CN=C(C=C4)C)OC5CCCCO5
InChI
InChI=1S/C30H32N2O6S/c1-21-6-12-27(13-7-21)39(33,34)37-20-26(38-30-5-3-4-16-35-30)19-36-25-11-15-28-23(17-25)10-14-29(32-28)24-9-8-22(2)31-18-24/h6-15,17-18,26,30H,3-5,16,19-20H2,1-2H3/t26-,30?/m0/s1
InChIKey
NXPRLCJHELTGRA-PKMDPOOCSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3-((2-(6-Methylpyridin-3-yl)quinolin-6-yl)oxy)-2-((tetrahydro-2H-pyran-2-yl)oxy)propyl 4-methylbenzenesulfonate
CAS: 2410554-19-5
CID: 162641018
Formula: C30H32N2O6S
MW: 548.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.7
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass548.19810792
Monoisotopic Mass548.19810792
Topological Polar Surface Area105 Ų
Heavy Atom Count39
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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