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CAS 81701-13-5 TRANS,TRANS-4-FLUOROPHENYL 4”-PROPYLBICYCLOHEXYL-4-CARBOXYLATE molecular structure lightbox
CAS RN: 81701-13-5

TRANS,TRANS-4-FLUOROPHENYL 4”-PROPYLBICYCLOHEXYL-4-CARBOXYLATE

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260212 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-190064
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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: 10g
  • 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 81701-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

81701-13-5 / (4-fluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Standard CAS: 81701-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81701-13-5
Multi CAS
Yes
Molecular Formula
C22FH31O2
Molecular Weight
346.500000
Exact Mass
346.230808
InChI
InChI=1S/C22H31FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(24)25-21-14-12-20(23)13-15-21/h12-19H,2-11H2,1H3
InChIKey
LIALNGUAWCANCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
97.84
TPSA
26.3

LogP / Solubility

WLOGP
6.14
MLOGP
5.42
XLogP3
7.6
Consensus LogP
6.39
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
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
No
Log Kp (skin permeation)
-0.47

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
2.5

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