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CAS 845256-59-9 benzyl 3-fluoro-4-oxopiperidine-1-carboxylate molecular structure lightbox
CAS RN: 845256-59-9

benzyl 3-fluoro-4-oxopiperidine-1-carboxylate

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 100g In stock Tianjin Inquiry
Batchno.20250527 10g In stock Shenzhen, Chengdu Inquiry
Batchno.20260418 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20251102 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250920 25g In stock Tianjin, Chengdu Inquiry
Batchno.20250712 5g In stock Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS845256-59-9
  • Purity/Analytical Methods: >99.0%
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845256-59-9 / benzyl (3S)-3-fluoro-4-oxopiperidine-1-carboxylate

Standard CAS: 845256-59-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
845256-59-9
Multi CAS
Yes
Molecular Formula
C13FH14NO3
Molecular Weight
251.250000
Exact Mass
251.095771
InChI
InChI=1S/C13H14FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
JECCYYOJLNSUHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.72
TPSA
46.61

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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