CAS RN: 874287-99-7
4-(4-BROMOPHENYLCARBAMOYL)PHENYLBORONIC ACID
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS874287-99-7
- Purity/Analytical Methods: >99.0%
874287-99-7 / [4-[(4-bromophenyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
874287-99-7
Multi CAS
No
Molecular Formula
B2C13H11O3Rn
Molecular Weight
319.950000
Exact Mass
319.001540
InChI
InChI=1S/C13H11BBrNO3/c15-11-5-7-12(8-6-11)16-13(17)9-1-3-10(4-2-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
FBTLHSKBTDKVGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
78.36
TPSA
69.56
LogP / Solubility
WLOGP
1.38
MLOGP
1.23
XLogP3
1.38
Consensus LogP
1.33
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 874288-25-2 Boronic acid, B-[3-[[[(4-chlorophenyl)methyl]amino]carbonyl]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874288-25-2.gif)