CAS RN: 1822845-09-9
Methyl 6-bromoisoquinoline-3-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.20260110 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM900585
1822845-09-9 / methyl 6-bromoisoquinoline-3-carboxylate
Basic Information
CAS
1822845-09-9
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
COC(=O)C1=NC=C2C=CC(=CC2=C1)Br
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)10-5-8-4-9(12)3-2-7(8)6-13-10/h2-6H,1H3
InChIKey
JZCABCFILPPADM-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
3
Consensus LogP
2.75
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
