CAS RN: 26118-19-4
2-(Cyanomethyl)-1,3-dioxolane
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- Product code: starshine_CAS26118-19-4
- Purity/Analytical Methods: >99.0%
26118-19-4 / 2-(1,3-dioxolan-2-yl)acetonitrile
Basic Information
CAS
26118-19-4
Multi CAS
No
Molecular Formula
C5H7NO2
Molecular Weight
113.110000
Exact Mass
113.047678
SMILES
C1COC(O1)CC#N
InChI
InChI=1S/C5H7NO2/c6-2-1-5-7-3-4-8-5/h5H,1,3-4H2
InChIKey
PSGGISCDILSVMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
25.92
TPSA
42.25
LogP / Solubility
WLOGP
0.27
MLOGP
0.23
XLogP3
-0.4
Consensus LogP
0.03
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
