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CAS 1072945-61-9 7-FLUORO-2-METHYLQUINOLIN-8-YLBORONIC ACID molecular structure lightbox
CAS RN: 1072945-61-9

7-FLUORO-2-METHYLQUINOLIN-8-YLBORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260306 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1072945-61-9
  • Purity/Analytical Methods: >99.0%
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1072945-61-9 / (7-fluoro-2-methylquinolin-8-yl)boronic acid

(7-Fluoro-2-methylquinolin-8-yl)boronic acid | 7-Fluoro-2-methylquinoline-8-boronic acid | MFCD11504838

Standard CAS: 1072945-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072945-61-9
Multi CAS
No
Molecular Formula
C10H9BFNO2
Molecular Weight
205.000000
Exact Mass
205.071037
SMILES
B(C1=C(C=CC2=C1N=C(C=C2)C)F)(O)O
InChI
InChI=1S/C10H9BFNO2/c1-6-2-3-7-4-5-8(12)9(11(14)15)10(7)13-6/h2-5,14-15H,1H3
InChIKey
JJUDZBZHUSMGRX-UHFFFAOYSA-N
Synonyms
(7-Fluoro-2-methylquinolin-8-yl)boronic acid 7-Fluoro-2-methylquinoline-8-boronic acid MFCD11504838 C10H9BFNO2 7-FLUORO-2-METHYLQUINOLIN-8-YLBORONIC ACID

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.26
TPSA
53.35

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.36
Consensus LogP
0.35
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-3.71

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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