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CAS 32052-51-0 ISOCYANICACID,TRIMETHYLHEXAMETHYLENEESTER molecular structure lightbox
CAS RN: 32052-51-0

ISOCYANICACID,TRIMETHYLHEXAMETHYLENEESTER

  • Product code: SSC-137521
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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: 25ml
  • 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 32052-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ＞95% 0 Out of Stock Shenzhen Inquiry

32052-51-0 / 1,6-diisocyanato-2,2,4-trimethylhexane

Standard CAS: 32052-51-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
32052-51-0
Multi CAS
Yes
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
InChI
InChI=1S/C11H18N2O2/c1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h10H,4-7H2,1-3H3
InChIKey
ATOUXIOKEJWULN-UHFFFAOYSA-N

Physical Properties

Physical Description
2,2,4-trimethylhexamethylene diisocyanate is a yellow liquid. Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
58.16
TPSA
58.86

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
4.5
Consensus LogP
2.82
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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