![CAS 625470-96-4 3-[(Benzylamino)carbonyl]phenylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/625470-96-4.gif)
CAS RN: 625470-96-4
3-[(Benzylamino)carbonyl]phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260131 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS625470-96-4
- Purity/Analytical Methods: >99.0%
625470-96-4 / [3-(benzylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
625470-96-4
Multi CAS
No
Molecular Formula
BC14H14NO3
Molecular Weight
255.080000
Exact Mass
255.106674
InChI
InChI=1S/C14H14BNO3/c17-14(16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKey
OBCLAQJSSJOSFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.88
TPSA
69.56
LogP / Solubility
WLOGP
0.3
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-4.07
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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