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CAS 66728-97-0 3-iodoisoquinoline molecular structure lightbox
CAS RN: 66728-97-0

3-iodoisoquinoline

  • Product code: SSC-176403
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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 66728-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

66728-97-0 / 3-iodoisoquinoline

Standard CAS: 66728-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66728-97-0
Multi CAS
No
Molecular Formula
C9H6In
Molecular Weight
255.050000
Exact Mass
254.954500
InChI
InChI=1S/C9H6IN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKey
RVJDOKBHULEVIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
54.46
TPSA
12.89

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.26

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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