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CAS 62439-35-4 p-cyanophenyl trans-4-pentylcyclohexanecarboxylate molecular structure lightbox
CAS RN: 62439-35-4

p-cyanophenyl trans-4-pentylcyclohexanecarboxylate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260621 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINP888241
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62439-35-4 / (4-cyanophenyl) 4-pentylcyclohexane-1-carboxylate

Standard CAS: 62439-35-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62439-35-4
Multi CAS
Yes
Molecular Formula
C19H25NO2
Molecular Weight
299.400000
Exact Mass
299.188529
InChI
InChI=1S/C19H25NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3
InChIKey
JRNQQLWJXYJSRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
86.38
TPSA
50.09

LogP / Solubility

WLOGP
4.85
MLOGP
4.28
XLogP3
5.9
Consensus LogP
5.01
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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