CAS RN: 25635-24-9
Allyl Isonicotinate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTI0136
- Purity/Analytical Methods: >98.0%(GC)
25635-24-9 / prop-2-enyl pyridine-4-carboxylate
Basic Information
CAS
25635-24-9
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
C=CCOC(=O)C1=CC=NC=C1
InChI
InChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2
InChIKey
ORSMQFTVFDSEBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.72
TPSA
39.19
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 322690-31-3
- Product Code: SSC-137824
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