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CAS 2306276-87-7 methyl 2-(6-bromo-8-fluoro-3-quinolyl)acetate molecular structure lightbox
CAS RN: 2306276-87-7

methyl 2-(6-bromo-8-fluoro-3-quinolyl)acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2306276-87-7
  • Purity/Analytical Methods: >99.0%
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2306276-87-7 / methyl 2-(6-bromo-8-fluoroquinolin-3-yl)acetate

Standard CAS: 2306276-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306276-87-7
Multi CAS
No
Molecular Formula
C12H9BrFNO2
Molecular Weight
298.110000
Exact Mass
296.980070
SMILES
COC(=O)CC1=CC2=CC(=CC(=C2N=C1)F)Br
InChI
InChI=1S/C12H9BrFNO2/c1-17-11(16)3-7-2-8-4-9(13)5-10(14)12(8)15-6-7/h2,4-6H,3H2,1H3
InChIKey
YSLDHPCXOWEKGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.12
TPSA
39.19

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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