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CAS 916791-33-8 1-(3-HydroxyMethyl-piperidin-1-yl)-2-thiophen-3-yl-ethanone, 98+% C12H17NO2S, MW: 239.34 molecular structure lightbox
CAS RN: 916791-33-8

1-(3-HydroxyMethyl-piperidin-1-yl)-2-thiophen-3-yl-ethanone, 98+% C12H17NO2S, MW: 239.34

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS916791-33-8
  • Purity/Analytical Methods: >99.0%
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916791-33-8 / 1-[3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone

Standard CAS: 916791-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916791-33-8
Multi CAS
No
Molecular Formula
C12H17NO2S
Molecular Weight
239.340000
Exact Mass
239.098000
InChI
InChI=1S/C12H17NO2S/c14-8-11-2-1-4-13(7-11)12(15)6-10-3-5-16-9-10/h3,5,9,11,14H,1-2,4,6-8H2
InChIKey
VZJJEKUMRCWREZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.41
TPSA
40.54

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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