CAS RN: 1312922-65-8
(2-Fluoro-5-((methyl(phenyl)amino)methyl)phenyl)boronic 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.20250211 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINF905286
1312922-65-8 / [2-fluoro-5-[(N-methylanilino)methyl]phenyl]boronic acid
Basic Information
CAS
1312922-65-8
Multi CAS
No
Molecular Formula
C14H15BFNO2
Molecular Weight
259.090000
Exact Mass
259.117987
SMILES
B(C1=C(C=CC(=C1)CN(C)C2=CC=CC=C2)F)(O)O
InChI
InChI=1S/C14H15BFNO2/c1-17(12-5-3-2-4-6-12)10-11-7-8-14(16)13(9-11)15(18)19/h2-9,18-19H,10H2,1H3
InChIKey
XNNOIVXBOXYBFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.77
TPSA
43.7
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
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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