CAS RN: 801281-94-7
801281-94-7
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.20260630 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS801281-94-7
- Purity/Analytical Methods: >99.0%
801281-94-7 / methyl 8-bromo-7-methoxy-4-oxo-1H-quinoline-2-carboxylate
Basic Information
CAS
801281-94-7
Multi CAS
No
Molecular Formula
BC12H10O4Rn
Molecular Weight
312.120000
Exact Mass
310.979320
InChI
InChI=1S/C12H10BrNO4/c1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13/h3-5H,1-2H3,(H,14,15)
InChIKey
HVFIOFWOTNYPBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.16
TPSA
68.39
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
2.3
Consensus LogP
2.08
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-3.14
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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- Purity/Analytical method: >99.0%
![CAS 801312-28-7 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/801312-28-7.gif)