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CAS 62455-70-3 3-CYCLOHEXYL-3-OXOPROPANENITRILE molecular structure lightbox
CAS RN: 62455-70-3

3-CYCLOHEXYL-3-OXOPROPANENITRILE

Product Availability

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260412 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS62455-70-3
  • Purity/Analytical Methods: >99.0%
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62455-70-3 / 3-cyclohexyl-3-oxopropanenitrile

Standard CAS: 62455-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62455-70-3
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
InChI
InChI=1S/C9H13NO/c10-7-6-9(11)8-4-2-1-3-5-8/h8H,1-6H2
InChIKey
SFILZUIMJFKTHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.81
TPSA
40.86

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.19

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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