CAS RN: 5230-78-4
2,3,5,6-TETRAFLUOROTOLUENE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5230-78-4
- Purity/Analytical Methods: >99.0%
5230-78-4 / 1,2,4,5-tetrafluoro-3-methylbenzene
Basic Information
CAS
5230-78-4
Multi CAS
Yes
Molecular Formula
C7F4H4
Molecular Weight
164.100000
Exact Mass
164.024913
InChI
InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
InChIKey
POMGTQLCZJZYAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
4
Molar refractivity
31.01
TPSA
0.0000
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-1.91
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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