CAS RN: 1823552-79-9
ETHYL 8-CHLOROISOQUINOLINE-3-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1823552-79-9
- Purity/Analytical Methods: >99.0%
1823552-79-9 / ethyl 8-chloroisoquinoline-3-carboxylate
Basic Information
CAS
1823552-79-9
Multi CAS
No
Molecular Formula
C12H10ClNO2
Molecular Weight
235.660000
Exact Mass
235.040006
SMILES
CCOC(=O)C1=NC=C2C(=C1)C=CC=C2Cl
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)11-6-8-4-3-5-10(13)9(8)7-14-11/h3-7H,2H2,1H3
InChIKey
RLFMBGMWJJLKPX-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
62.71
TPSA
39.19
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.98
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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