CAS RN: 2465-93-2
1,2,3-Tris(2-cyanoethoxy)propane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTT0525
- Purity/Analytical Methods: >97.0%(GC)
2465-93-2 / 3-[2,3-bis(2-cyanoethoxy)propoxy]propanenitrile
Basic Information
CAS
2465-93-2
Multi CAS
No
Molecular Formula
C12H17N3O3
Molecular Weight
251.280000
Exact Mass
251.126991
SMILES
C(COCC(COCCC#N)OCCC#N)C#N
InChI
InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2
InChIKey
ALGVJKNIAOBBBJ-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow viscous liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
62.07
TPSA
99.06
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
-1.1
Consensus LogP
0.35
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-3.44
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
