CAS RN: 54708-14-4
2,6-DIMETHYLPHENYLACETONITRILE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS54708-14-4
- Purity/Analytical Methods: >99.0%
54708-14-4 / 2-(2,6-dimethylphenyl)acetonitrile
Basic Information
CAS
54708-14-4
Multi CAS
No
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
InChI
InChI=1S/C10H11N/c1-8-4-3-5-9(2)10(8)6-7-11/h3-5H,6H2,1-2H3
InChIKey
ABOLDLVTFQCAHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.23
TPSA
23.79
LogP / Solubility
WLOGP
2.37
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 54713-44-9 [1,1′-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl ester, [3aR-[3aa,4a(1E,3R*),5b,6aa]] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54713-44-9.gif)
