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CAS 1190095-08-9 (2-Fluoro-5-((p-tolylamino)methyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1190095-08-9

(2-Fluoro-5-((p-tolylamino)methyl)phenyl)boronic acid

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Batchno.20250531 250mg In stock Shanghai Inquiry
  • Product code: LINF905099
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1190095-08-9 / [2-fluoro-5-[(4-methylanilino)methyl]phenyl]boronic acid

B-[2-Fluoro-5-[[(4-methylphenyl)amino]methyl]phenyl]boronic acid | B-(2-Fluoro-5-(((4-methylphenyl)amino)methyl)phenyl)boronic acid | RefChem:320525

Standard CAS: 1190095-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190095-08-9
Multi CAS
No
Molecular Formula
C14H15BFNO2
Molecular Weight
259.090000
Exact Mass
259.117987
SMILES
B(C1=C(C=CC(=C1)CNC2=CC=C(C=C2)C)F)(O)O
InChI
InChI=1S/C14H15BFNO2/c1-10-2-5-12(6-3-10)17-9-11-4-7-14(16)13(8-11)15(18)19/h2-8,17-19H,9H2,1H3
InChIKey
CEVNDBLSQXIRNX-UHFFFAOYSA-N
Synonyms
B-[2-Fluoro-5-[[(4-methylphenyl)amino]methyl]phenyl]boronic acid B-(2-Fluoro-5-(((4-methylphenyl)amino)methyl)phenyl)boronic acid RefChem:320525 (2-fluoro-5-((p-tolylamino)methyl)phenyl)boronic acid [2-fluoro-5-[(4-methylanilino)methyl]phenyl]boronic acid

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
3
Molar refractivity
74.73
TPSA
52.49

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-3.29

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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