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CAS 2121511-70-2 3-(N,N-Dimethylamino)-5-fluorophenylboronic acid molecular structure lightbox
CAS RN: 2121511-70-2

3-(N,N-Dimethylamino)-5-fluorophenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250911 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2121511-70-2
  • Purity/Analytical Methods: >99.0%
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2121511-70-2 / [3-(dimethylamino)-5-fluorophenyl]boronic acid

Standard CAS: 2121511-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121511-70-2
Multi CAS
No
Molecular Formula
C8H11BFNO2
Molecular Weight
182.990000
Exact Mass
183.086687
SMILES
B(C1=CC(=CC(=C1)F)N(C)C)(O)O
InChI
InChI=1S/C8H11BFNO2/c1-11(2)8-4-6(9(12)13)3-7(10)5-8/h3-5,12-13H,1-2H3
InChIKey
VLPMTFKMKBWKMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.55
TPSA
43.7

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.38
XLogP3
-0.43
Consensus LogP
-0.41
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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