CAS RN: 934001-82-8
1-BROMOETHYNYL-3-CHLOROBENZENE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS934001-82-8
- Purity/Analytical Methods: >99.0%
934001-82-8 / 1-(2-bromoethynyl)-3-chlorobenzene
Basic Information
CAS
934001-82-8
Multi CAS
No
Molecular Formula
C8H4BRCL
Molecular Weight
215.470000
Exact Mass
213.918490
InChI
InChI=1S/C8H4BrCl/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H
InChIKey
YHQFKKWAFNMAJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
Molar refractivity
47.26
TPSA
0.0000
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
4.2
Consensus LogP
3.31
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-1.87
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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