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CAS 851882-50-3 tert-butyl 3-(2,2-dibroMovinyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 851882-50-3

tert-butyl 3-(2,2-dibroMovinyl)piperidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS851882-50-3
  • Purity/Analytical Methods: >99.0%
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851882-50-3 / tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate

Standard CAS: 851882-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851882-50-3
Multi CAS
No
Molecular Formula
C12H19BR2NO2
Molecular Weight
369.090000
Exact Mass
368.976200
InChI
InChI=1S/C12H19Br2NO2/c1-12(2,3)17-11(16)15-6-4-5-9(8-15)7-10(13)14/h7,9H,4-6,8H2,1-3H3
InChIKey
JLLHQGDVSWDHAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
76.47
TPSA
29.54

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
3.7
Consensus LogP
3.91
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
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
Yes
Log Kp (skin permeation)
-1.94

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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