CAS RN: 1190095-11-4
(4-((P-tolylamino)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.20260509 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP905101
1190095-11-4 / [4-[(4-methylanilino)methyl]phenyl]boronic acid
B-[4-[[(4-Methylphenyl)amino]methyl]phenyl]boronic acid | B-(4-(((4-Methylphenyl)amino)methyl)phenyl)boronic acid | RefChem:320554
Basic Information
CAS
1190095-11-4
Multi CAS
No
Molecular Formula
C14H16BNO2
Molecular Weight
241.100000
Exact Mass
241.127409
SMILES
B(C1=CC=C(C=C1)CNC2=CC=C(C=C2)C)(O)O
InChI
InChI=1S/C14H16BNO2/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(7-5-12)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey
YOMNWNPLCCZFQN-UHFFFAOYSA-N
Synonyms
B-[4-[[(4-Methylphenyl)amino]methyl]phenyl]boronic acid
B-(4-(((4-Methylphenyl)amino)methyl)phenyl)boronic acid
RefChem:320554
(4-((p-tolylamino)methyl)phenyl)boronic acid
[4-[(4-methylanilino)methyl]phenyl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
74.77
TPSA
52.49
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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