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CAS 1935586-13-2 3,7-Dibromoisoquinoline molecular structure lightbox
CAS RN: 1935586-13-2

3,7-Dibromoisoquinoline

  • Product code: SSC-091181
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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: 0.25g
  • Available purity: ＞97%
  • 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 1935586-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1935586-13-2 / 3,7-dibromoisoquinoline

Standard CAS: 1935586-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1935586-13-2
Multi CAS
No
Molecular Formula
C9H5Br2N
Molecular Weight
286.950000
Exact Mass
286.876820
SMILES
C1=CC(=CC2=CN=C(C=C21)Br)Br
InChI
InChI=1S/C9H5Br2N/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H
InChIKey
STQJXMJJWWOKJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
57.14
TPSA
12.89

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3.8
Consensus LogP
3.63
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

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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