CAS RN: 181514-35-2
1-(7-BROMO-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-2,2,2-TRIFLUOROETHANONE
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.20250312 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS181514-35-2
- Purity/Analytical Methods: >99.0%
181514-35-2 / 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
Basic Information
CAS
181514-35-2
Multi CAS
No
Molecular Formula
C11H9BrF3NO
Molecular Weight
308.090000
Exact Mass
306.981960
SMILES
C1CN(CC2=C1C=CC(=C2)Br)C(=O)C(F)(F)F
InChI
InChI=1S/C11H9BrF3NO/c12-9-2-1-7-3-4-16(6-8(7)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2
InChIKey
VKQVUQYZTXGZLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
59.32
TPSA
20.31
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
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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