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CAS 1409964-75-5 4-bromo-1-chloro-6-methoxyIsoquinoline molecular structure lightbox
CAS RN: 1409964-75-5

4-bromo-1-chloro-6-methoxyIsoquinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1409964-75-5
  • Purity/Analytical Methods: >99.0%
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1409964-75-5 / 4-bromo-1-chloro-6-methoxyisoquinoline

Standard CAS: 1409964-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1409964-75-5
Multi CAS
No
Molecular Formula
C10H7BrClNO
Molecular Weight
272.520000
Exact Mass
270.939950
SMILES
COC1=CC2=C(C=C1)C(=NC=C2Br)Cl
InChI
InChI=1S/C10H7BrClNO/c1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12/h2-5H,1H3
InChIKey
LJKJHHPPTUPMKA-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
61.01
TPSA
22.12

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.7
Consensus LogP
3.53
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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)
-1.78

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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