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CAS 24623-40-3 1,3-Dichloro-7-methoxyisoquinoline molecular structure lightbox
CAS RN: 24623-40-3

1,3-Dichloro-7-methoxyisoquinoline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS24623-40-3
  • Purity/Analytical Methods: >99.0%
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24623-40-3 / 1,3-dichloro-7-methoxyisoquinoline

Standard CAS: 24623-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24623-40-3
Multi CAS
No
Molecular Formula
C10H7Cl2NO
Molecular Weight
228.070000
Exact Mass
226.990469
SMILES
COC1=CC2=C(N=C(C=C2C=C1)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO/c1-14-7-3-2-6-4-9(11)13-10(12)8(6)5-7/h2-5H,1H3
InChIKey
SGQUBMFDFROOSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.32
TPSA
22.12

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
4
Consensus LogP
3.56
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly 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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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