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CAS 1072951-44-0 6-FLUOROQUINOLIN-8-YLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-44-0

6-FLUOROQUINOLIN-8-YLBORONIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1072951-44-0
  • Purity/Analytical Methods: >99.0%
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1072951-44-0 / (6-fluoroquinolin-8-yl)boronic acid

(6-Fluoroquinolin-8-yl)boronic acid | 6-Fluoroquinoline-8-boronic acid | 6-FLUOROQUINOLIN-8-YLBORONIC ACID

Standard CAS: 1072951-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072951-44-0
Multi CAS
No
Molecular Formula
C9H7BFNO2
Molecular Weight
190.970000
Exact Mass
191.055387
SMILES
B(C1=CC(=CC2=C1N=CC=C2)F)(O)O
InChI
InChI=1S/C9H7BFNO2/c11-7-4-6-2-1-3-12-9(6)8(5-7)10(13)14/h1-5,13-14H
InChIKey
LZPMJHIHYGRDJX-UHFFFAOYSA-N
Synonyms
(6-Fluoroquinolin-8-yl)boronic acid 6-Fluoroquinoline-8-boronic acid 6-FLUOROQUINOLIN-8-YLBORONIC ACID MFCD11504849 (6-fluoro-8-quinolyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.53
TPSA
53.35

LogP / Solubility

WLOGP
0.05
MLOGP
0.05
XLogP3
0.05
Consensus LogP
0.05
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
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)
-3.85

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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