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YM-58790

CAT: 0127-BUP12366-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12366-01Size:5 mg
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CAS Number
168830-70-4
Synonyms
YM-58790 free base
Purity
=98%
Smiles
C(NC(OC1CCN(CC2=CC=C(NC)C=C2)CC1)=O)(C3=CC=CC=C3)C4=CC=CC=C4

Chemical Information

YM-58790 free base
CAS Number168830-70-4
PubChem CID9888883
IUPAC Name[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate
Molecular FormulaC27H31N3O2
Molecular Weight429.6
XLogP5.2
Topological Polar Surface Area53.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity525
SMILES
CNC1=CC=C(C=C1)CN2CCC(CC2)OC(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H31N3O2/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25-26,28H,16-20H2,1H3,(H,29,31)
InChIKey
YLHJUSKJLHTVJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of YM-58790 free base
CAS: 168830-70-4
CID: 9888883
Formula: C27H31N3O2
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass429.24162724
Monoisotopic Mass429.24162724
Topological Polar Surface Area53.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity525
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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Alternative Products

CatalogName
MBS5767878YM-58790
A19917-50YM-58790 50mg
HY-101679RYM-58790 (Standard)
T13372-01YM-58790 hydrochloride
A19917-25YM-58790 25mg
A19917-100YM-58790 100mg
A19917-10YM-58790 10mg
A19917-5YM-58790 5mg
A19917-1YM-58790 1mg
HY-101679AYM-58790 (free base)

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