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CAS 68239-06-5 2-heptyl-3,4-bis(9-isocyanatononyl)-1-pentylcyclohexane molecular structure lightbox
CAS RN: 68239-06-5

2-heptyl-3,4-bis(9-isocyanatononyl)-1-pentylcyclohexane

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 100g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20251102 25g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20250319 500g In stock Shandong Inquiry
Batchno.20251223 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS68239-06-5
  • Purity/Analytical Methods: >99.0%
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68239-06-5 / 3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane

Standard CAS: 68239-06-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68239-06-5
Multi CAS
Yes
Molecular Formula
C38H70N2O2
Molecular Weight
587.000000
Exact Mass
586.543729
InChI
InChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3
InChIKey
AMUBKBXGFDIMDJ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.95
Rotatable bonds
30
H-bond acceptors
4
Molar refractivity
180.56
TPSA
58.86

LogP / Solubility

WLOGP
12.1
MLOGP
10.69
XLogP3
18.1
Consensus LogP
13.63
Log S (ESOL)
-9.12
Class (ESOL)
Insoluble
Log S (Ali)
-13.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.12
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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