CAS RN: 1416714-47-0
Methyl 1,3-dichloroisoquinoline-6-carboxylate
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.20251221 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1416714-47-0
- Purity/Analytical Methods: >99.0%
1416714-47-0 / methyl 1,3-dichloroisoquinoline-6-carboxylate
Basic Information
CAS
1416714-47-0
Multi CAS
No
Molecular Formula
C11H7Cl2NO2
Molecular Weight
256.080000
Exact Mass
254.985384
SMILES
COC(=O)C1=CC2=CC(=NC(=C2C=C1)Cl)Cl
InChI
InChI=1S/C11H7Cl2NO2/c1-16-11(15)6-2-3-8-7(4-6)5-9(12)14-10(8)13/h2-5H,1H3
InChIKey
DYFVNCAXJKWGHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.1
TPSA
39.19
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
3.9
Consensus LogP
3.39
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-1.92
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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