CAS RN: 219763-85-6
Methyl 4-bromoquinoline-6-carboxylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250422 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS219763-85-6
- Purity/Analytical Methods: >99.0%
219763-85-6 / methyl 4-bromoquinoline-6-carboxylate
Basic Information
CAS
219763-85-6
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
COC(=O)C1=CC2=C(C=CN=C2C=C1)Br
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)7-2-3-10-8(6-7)9(12)4-5-13-10/h2-6H,1H3
InChIKey
ROTWWLOBDCESBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.78
TPSA
39.19
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.37
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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