CAS RN: 1616289-34-9
5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-one
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.20260108 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1616289-34-9
- Purity/Analytical Methods: >99.0%
1616289-34-9 / 5,8-dichloro-3,4-dihydro-2H-isoquinolin-1-one
Basic Information
CAS
1616289-34-9
Multi CAS
No
Molecular Formula
C9H7Cl2NO
Molecular Weight
216.060000
Exact Mass
214.990469
SMILES
C1CNC(=O)C2=C(C=CC(=C21)Cl)Cl
InChI
InChI=1S/C9H7Cl2NO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKey
PWUFZDFHINBNCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.5
TPSA
29.1
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.5
Consensus LogP
2.26
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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