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CAS 251107-35-4 tert-butyl 4-(4-chlorobenzylidene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 251107-35-4

tert-butyl 4-(4-chlorobenzylidene)piperidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS251107-35-4
  • Purity/Analytical Methods: >99.0%
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251107-35-4 / tert-butyl 4-[(4-chlorophenyl)methylidene]piperidine-1-carboxylate

Standard CAS: 251107-35-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251107-35-4
Multi CAS
No
Molecular Formula
C17H22ClNO2
Molecular Weight
307.800000
Exact Mass
307.133907
SMILES
CC(C)(C)OC(=O)N1CCC(=CC2=CC=C(C=C2)Cl)CC1
InChI
InChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKey
FEXIDQDEGTVERB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
86.47
TPSA
29.54

LogP / Solubility

WLOGP
4.75
MLOGP
4.2
XLogP3
4
Consensus LogP
4.32
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
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)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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