CAS RN: 2243-89-2
2,4,6-TRIMETHYLQUINOLINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2243-89-2
- Purity/Analytical Methods: >99.0%
2243-89-2 / 2,4,6-trimethylquinoline
Basic Information
CAS
2243-89-2
Multi CAS
No
Molecular Formula
C12H13N
Molecular Weight
171.240000
Exact Mass
171.104799
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C)C
InChI
InChI=1S/C12H13N/c1-8-4-5-12-11(6-8)9(2)7-10(3)13-12/h4-7H,1-3H3
InChIKey
ZXGXGZGKWSUMJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.25
H-bond acceptors
1
Molar refractivity
55.95
TPSA
12.89
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
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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