[email protected]
CAS 3779-63-3 (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate molecular structure lightbox
CAS RN: 3779-63-3

(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate

Product Availability

Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250420 5mg / 25mg / 100mg / 1g / 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
  • Product code: starshine_CAS3779-63-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

3779-63-3 / 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione

Standard CAS: 3779-63-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3779-63-3
Multi CAS
Yes
Molecular Formula
C24H36N6O6
Molecular Weight
504.600000
Exact Mass
504.269633
InChI
InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2
InChIKey
KCZQSKKNAGZQSZ-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear light liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
21
H-bond acceptors
12
Molar refractivity
133.59
TPSA
154.29

LogP / Solubility

WLOGP
1.86
MLOGP
1.67
XLogP3
6
Consensus LogP
3.18
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48

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
4

Customers Also Viewed

Get In Touch

Contact Us