CAS RN: 262586-62-9
Methyl 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS262586-62-9
- Purity/Analytical Methods: >99.0%
262586-62-9 / methyl 6-bromo-4-oxo-1H-quinoline-2-carboxylate
Basic Information
CAS
262586-62-9
Multi CAS
No
Molecular Formula
C11H8BrNO3
Molecular Weight
282.090000
Exact Mass
280.968760
SMILES
COC(=O)C1=CC(=O)C2=C(N1)C=CC(=C2)Br
InChI
InChI=1S/C11H8BrNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5H,1H3,(H,13,14)
InChIKey
DUKAAWDFGPMTJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.61
TPSA
59.16
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2.3
Consensus LogP
2.07
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.97
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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