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CAS 2022184-92-3 (4-bromothiophen-3-yl)(piperidin-1-yl)methanone molecular structure lightbox
CAS RN: 2022184-92-3

(4-bromothiophen-3-yl)(piperidin-1-yl)methanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2022184-92-3
  • Purity/Analytical Methods: >99.0%
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2022184-92-3 / (4-bromothiophen-3-yl)-piperidin-1-ylmethanone

Standard CAS: 2022184-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022184-92-3
Multi CAS
No
Molecular Formula
C10H12BrNOS
Molecular Weight
274.180000
Exact Mass
272.982300
SMILES
C1CCN(CC1)C(=O)C2=CSC=C2Br
InChI
InChI=1S/C10H12BrNOS/c11-9-7-14-6-8(9)10(13)12-4-2-1-3-5-12/h6-7H,1-5H2
InChIKey
LGQCURXXNQRCSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.77
TPSA
20.31

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
2.6
Consensus LogP
2.84
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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