CAS RN: 2745-25-7
2-FURYLACETONITRILE, 97%(HPLC)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINF926423
2745-25-7 / 2-(furan-2-yl)acetonitrile
Basic Information
CAS
2745-25-7
Multi CAS
No
Molecular Formula
C6H5NO
Molecular Weight
107.110000
Exact Mass
107.037114
SMILES
C1=COC(=C1)CC#N
InChI
InChI=1S/C6H5NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChIKey
XAQZDZHAWDJHJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
28.02
TPSA
36.93
LogP / Solubility
WLOGP
1.35
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
