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CAS 116963-80-5 1-IODO-4-(TRANS-4-N-PENTYLCYCLOHEXYL)BENZENE molecular structure lightbox
CAS RN: 116963-80-5

1-IODO-4-(TRANS-4-N-PENTYLCYCLOHEXYL)BENZENE

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250607 100g In stock Shanghai Inquiry
Batchno.20250703 10g In stock Shanghai, Chengdu Inquiry
Batchno.20260517 1g In stock Shanghai Inquiry
Batchno.20250810 25g In stock Shanghai, Chengdu Inquiry
Batchno.20250618 500g In stock Shanghai Inquiry
Batchno.20250329 5g In stock Shanghai, Wuhan, Chengdu Inquiry
  • Product code: SSC-016776
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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 116963-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >95% 0 Out of Stock Beijing Inquiry

116963-80-5 / 1-iodo-4-(4-pentylcyclohexyl)benzene

1-iodo-4-(4-pentylcyclohexyl)benzene | DTXSID60669935 | RefChem:231065

Standard CAS: 116963-80-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116963-80-5
Multi CAS
Yes
Molecular Formula
C17H25I
Molecular Weight
356.300000
Exact Mass
356.100100
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)I
InChI
InChI=1S/C17H25I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3
InChIKey
ZVJXAYCOQJDVMP-UHFFFAOYSA-N
Synonyms
1-iodo-4-(4-pentylcyclohexyl)benzene DTXSID60669935 RefChem:231065 DTXCID80620684 1-Iodo-4-(trans-4-pentylcyclohexyl)benzene

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
Molar refractivity
88
TPSA
0.0000

LogP / Solubility

WLOGP
6.15
MLOGP
5.43
XLogP3
7.5
Consensus LogP
6.36
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
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)
-0.53

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
1.5

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