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CAS 28049-60-7 1-(3-Chlorophenyl)cyclobutanecarbonitrile molecular structure lightbox
CAS RN: 28049-60-7

1-(3-Chlorophenyl)cyclobutanecarbonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250501 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS28049-60-7
  • Purity/Analytical Methods: >99.0%
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28049-60-7 / 1-(3-chlorophenyl)cyclobutane-1-carbonitrile

Standard CAS: 28049-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28049-60-7
Multi CAS
No
Molecular Formula
C11H10CLN
Molecular Weight
191.650000
Exact Mass
191.050177
InChI
InChI=1S/C11H10ClN/c12-10-4-1-3-9(7-10)11(8-13)5-2-6-11/h1,3-4,7H,2,5-6H2
InChIKey
HZMRYIISYHOTSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.59
TPSA
23.79

LogP / Solubility

WLOGP
3.29
MLOGP
2.89
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

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