![CAS 50670-51-4 4′-(BROMOMETHYL)-[1,1′-BIPHENYL]-4-CARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/50670-51-4.gif)
CAS RN: 50670-51-4
4′-(BROMOMETHYL)-[1,1′-BIPHENYL]-4-CARBONITRILE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS50670-51-4
- Purity/Analytical Methods: >99.0%
50670-51-4 / 4-[4-(bromomethyl)phenyl]benzonitrile
Basic Information
CAS
50670-51-4
Multi CAS
No
Molecular Formula
BC14H10Rn
Molecular Weight
272.140000
Exact Mass
270.999660
InChI
InChI=1S/C14H10BrN/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9H2
InChIKey
RGZWLQDGQDLMJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
69.22
TPSA
23.79
LogP / Solubility
WLOGP
4.12
MLOGP
3.63
XLogP3
3.8
Consensus LogP
3.85
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
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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![CAS 50670-58-1 4′-Bromo-[1,1′-biphenyl]-4-carboxaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/50670-58-1.gif)
