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CAS 1373320-84-3 (2-((O-tolylamino)methyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1373320-84-3

(2-((O-tolylamino)methyl)phenyl)boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260323 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINO905379
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1373320-84-3 / [2-[(2-methylanilino)methyl]phenyl]boronic acid

Standard CAS: 1373320-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373320-84-3
Multi CAS
No
Molecular Formula
C14H16BNO2
Molecular Weight
241.100000
Exact Mass
241.127409
SMILES
B(C1=CC=CC=C1CNC2=CC=CC=C2C)(O)O
InChI
InChI=1S/C14H16BNO2/c1-11-6-2-5-9-14(11)16-10-12-7-3-4-8-13(12)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey
WLVOCMANYICPSJ-UHFFFAOYSA-N

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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