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CAS 1895964-91-6 8-bromo-4-chloroisoquinoline molecular structure lightbox
CAS RN: 1895964-91-6

8-bromo-4-chloroisoquinoline

  • Product code: SSC-088738
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1895964-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1895964-91-6 / 8-bromo-4-chloroisoquinoline

Standard CAS: 1895964-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1895964-91-6
Multi CAS
No
Molecular Formula
C9H5BrClN
Molecular Weight
242.500000
Exact Mass
240.929390
SMILES
C1=CC2=C(C=NC=C2C(=C1)Br)Cl
InChI
InChI=1S/C9H5BrClN/c10-8-3-1-2-6-7(8)4-12-5-9(6)11/h1-5H
InChIKey
YHHRFUXOJFXNNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
54.45
TPSA
12.89

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
3.4
Consensus LogP
3.42
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-1.61

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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