CAS RN: 2187435-46-5
1-(2-Bromoethynyl)-4-chloro-2-fluorobenzene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2187435-46-5
- Purity/Analytical Methods: >99.0%
2187435-46-5 / 1-(2-bromoethynyl)-4-chloro-2-fluorobenzene
Basic Information
CAS
2187435-46-5
Multi CAS
No
Molecular Formula
C8H3BrClF
Molecular Weight
233.460000
Exact Mass
231.909070
SMILES
C1=CC(=C(C=C1Cl)F)C#CBr
InChI
InChI=1S/C8H3BrClF/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5H
InChIKey
UHMAEITVYQXLOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.22
TPSA
0.0000
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.9
Consensus LogP
3.3
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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