CAS RN: 69878-18-8
2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS69878-18-8
- Purity/Analytical Methods: >99.0%
69878-18-8 / 2-isocyanatoethyl 2,6-diisocyanatohexanoate
Basic Information
CAS
69878-18-8
Multi CAS
Yes
Molecular Formula
C11H13N3O5
Molecular Weight
267.240000
Exact Mass
267.085521
InChI
InChI=1S/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2
InChIKey
GNDOBZLRZOCGAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.64
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
62.7
TPSA
114.59
LogP / Solubility
WLOGP
0.08
MLOGP
0.07
XLogP3
3.7
Consensus LogP
1.28
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3
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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