CAS RN: 223671-53-2
1-Chloroisoquinoline-7-carbaldehyde
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260326 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS223671-53-2
- Purity/Analytical Methods: >99.0%
223671-53-2 / 1-chloroisoquinoline-7-carbaldehyde
Basic Information
CAS
223671-53-2
Multi CAS
No
Molecular Formula
C10H6ClNO
Molecular Weight
191.610000
Exact Mass
191.013792
SMILES
C1=CC(=CC2=C1C=CN=C2Cl)C=O
InChI
InChI=1S/C10H6ClNO/c11-10-9-5-7(6-13)1-2-8(9)3-4-12-10/h1-6H
InChIKey
CIICCQLUDZKLTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.14
TPSA
29.96
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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