CAS RN: 145797-86-0
Ethanone, 2-bromo-1-(3,4-dihydro-2(1H)-isoquinolinyl)-
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.20251004 | 250mg / 1g / 5g / 10g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-057014
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
145797-86-0 / 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Basic Information
CAS
145797-86-0
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
C1CN(CC2=CC=CC=C21)C(=O)CBr
InChI
InChI=1S/C11H12BrNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
InChIKey
IXTRPIUOVNEKRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.36
TPSA
20.31
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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