CAS RN: 913835-39-9
4-(2-CHLORO-4-METHYLPHENYLCARBAMOYL)PHENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251031 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS913835-39-9
- Purity/Analytical Methods: >99.0%
913835-39-9 / [4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
913835-39-9
Multi CAS
No
Molecular Formula
C14H13BCLNO3
Molecular Weight
289.520000
Exact Mass
289.067701
InChI
InChI=1S/C14H13BClNO3/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(6-4-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
InChIKey
OLWULFVOADOJBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
80.41
TPSA
69.56
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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