CAS RN: 1256355-77-7
2-(2-Cyanophenylmethoxy)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.20250608 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1256355-77-7
- Purity/Analytical Methods: >99.0%
1256355-77-7 / [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
Basic Information
CAS
1256355-77-7
Multi CAS
No
Molecular Formula
C14H12BNO3
Molecular Weight
253.060000
Exact Mass
253.091023
SMILES
B(C1=CC=CC=C1OCC2=CC=CC=C2C#N)(O)O
InChI
InChI=1S/C14H12BNO3/c16-9-11-5-1-2-6-12(11)10-19-14-8-4-3-7-13(14)15(17)18/h1-8,17-18H,10H2
InChIKey
KMFCIPQMUBUQLW-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
4
H-bond donors
2
Molar refractivity
71.76
TPSA
73.48
LogP / Solubility
WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.68
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 1256358-61-8 3-[(2-methoxyethoxy)methyl]phenylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256358-61-8.gif)
