CAS RN: 1242260-60-1
4-Bromo-8-methoxyquinoline-3-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1242260-60-1
- Purity/Analytical Methods: >99.0%
1242260-60-1 / ethyl 4-bromo-8-methoxyquinoline-3-carboxylate
Basic Information
CAS
1242260-60-1
Multi CAS
No
Molecular Formula
C13H12BrNO3
Molecular Weight
310.140000
Exact Mass
309.000060
SMILES
CCOC(=O)C1=CN=C2C(=C1Br)C=CC=C2OC
InChI
InChI=1S/C13H12BrNO3/c1-3-18-13(16)9-7-15-12-8(11(9)14)5-4-6-10(12)17-2/h4-7H,3H2,1-2H3
InChIKey
QKMBRKPDOOMMKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.95
TPSA
48.42
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
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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