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CAS 131790-57-3 4-(trans-4-Pentylcyclohexyl)phenyl (trans,trans)-4′-Propyl-[1,1′-bi(cyclohexane)]-4-carboxylate molecular structure lightbox
CAS RN: 131790-57-3

4-(trans-4-Pentylcyclohexyl)phenyl (trans,trans)-4′-Propyl-[1,1′-bi(cyclohexane)]-4-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-038905
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 131790-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

131790-57-3 / [4-(4-pentylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Standard CAS: 131790-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131790-57-3
Multi CAS
No
Molecular Formula
C33H52O2
Molecular Weight
480.800000
Exact Mass
480.396731
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C3CCC(CC3)C4CCC(CC4)CCC
InChI
InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-28(16-12-26)30-21-23-32(24-22-30)35-33(34)31-19-17-29(18-20-31)27-13-9-25(7-4-2)10-14-27/h21-29,31H,3-20H2,1-2H3
InChIKey
HNSOCAVSNSWNJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
146.72
TPSA
26.3

LogP / Solubility

WLOGP
9.86
MLOGP
8.71
XLogP3
12.5
Consensus LogP
10.36
Log S (ESOL)
-8.5
Class (ESOL)
Insoluble
Log S (Ali)
-10.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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