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CAS 4538-39-0 1,10-diisocyanatodecane molecular structure lightbox
CAS RN: 4538-39-0

1,10-diisocyanatodecane

  • Product code: SSC-153128
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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: 5g
  • 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 4538-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

4538-39-0 / 1,10-diisocyanatodecane

Standard CAS: 4538-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4538-39-0
Multi CAS
No
Molecular Formula
C12H20N2O2
Molecular Weight
224.300000
Exact Mass
224.152478
InChI
InChI=1S/C12H20N2O2/c15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h1-10H2
InChIKey
VNMOIBZLSJDQEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
62.91
TPSA
58.86

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
5.4
Consensus LogP
3.54
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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