CAS RN: 1612222-98-6
Methyl 5-Bromoisoquinoline-1-acetate
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.20260618 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-068926
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1612222-98-6 / methyl 2-(5-bromoisoquinolin-1-yl)acetate
Basic Information
CAS
1612222-98-6
Multi CAS
No
Molecular Formula
C12H10BrNO2
Molecular Weight
280.120000
Exact Mass
278.989490
SMILES
COC(=O)CC1=NC=CC2=C1C=CC=C2Br
InChI
InChI=1S/C12H10BrNO2/c1-16-12(15)7-11-9-3-2-4-10(13)8(9)5-6-14-11/h2-6H,7H2,1H3
InChIKey
JJQOAUUAWZBXEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.16
TPSA
39.19
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.5
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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