CAS RN: 847264-30-6
3-(2-Bromophenyl)pyridine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB5152
- Purity/Analytical Methods: >98.0%(GC)(T)
847264-30-6 / 3-(2-bromophenyl)pyridine
Basic Information
CAS
847264-30-6
Multi CAS
No
Molecular Formula
BC11H8Rn
Molecular Weight
234.090000
Exact Mass
232.984010
InChI
InChI=1S/C11H8BrN/c12-11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H
InChIKey
XEQMSSLGEYCVDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.37
TPSA
12.89
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.2
Consensus LogP
3.27
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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