CAS RN: 1352717-47-5
methyl 5-bromo-8-methylquinoline-7-carboxylate
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.20250311 | 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1352717-47-5
- Purity/Analytical Methods: >99.0%
1352717-47-5 / methyl 5-bromo-8-methylquinoline-7-carboxylate
Basic Information
CAS
1352717-47-5
Multi CAS
No
Molecular Formula
C12H10BrNO2
Molecular Weight
280.120000
Exact Mass
278.989490
SMILES
CC1=C2C(=C(C=C1C(=O)OC)Br)C=CC=N2
InChI
InChI=1S/C12H10BrNO2/c1-7-9(12(15)16-2)6-10(13)8-4-3-5-14-11(7)8/h3-6H,1-2H3
InChIKey
GPKXHBMPAHEQPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.52
TPSA
39.19
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.23
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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