CAS RN: 137000-66-9
1,4-Diethynyl-2-fluorobenzene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS137000-66-9
- Purity/Analytical Methods: >99.0%
137000-66-9 / 1,4-diethynyl-2-fluorobenzene
Basic Information
CAS
137000-66-9
Multi CAS
No
Molecular Formula
C10H5F
Molecular Weight
144.140000
Exact Mass
144.037528
SMILES
C#CC1=CC(=C(C=C1)C#C)F
InChI
InChI=1S/C10H5F/c1-3-8-5-6-9(4-2)10(11)7-8/h1-2,5-7H
InChIKey
YIYXFCRHFWFTCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
42.27
TPSA
0.0000
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
2.5
Consensus LogP
1.95
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-2.33
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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