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CAS 1622834-60-9 2-Bromo-5-(N-Boc-piperidin-3-yl)thiophene molecular structure lightbox
CAS RN: 1622834-60-9

2-Bromo-5-(N-Boc-piperidin-3-yl)thiophene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260427 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINB905596
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1622834-60-9 / tert-butyl 3-(5-bromothiophen-2-yl)piperidine-1-carboxylate

Standard CAS: 1622834-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1622834-60-9
Multi CAS
No
Molecular Formula
C14H20BrNO2S
Molecular Weight
346.290000
Exact Mass
345.039810
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=CC=C(S2)Br
InChI
InChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16-8-4-5-10(9-16)11-6-7-12(15)19-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
XRYNOGWXAPZUGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
81.8
TPSA
29.54

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
4.1
Consensus LogP
4.27
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

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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