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CAS 1131605-27-0 8-Iodoisoquinoline molecular structure lightbox
CAS RN: 1131605-27-0

8-Iodoisoquinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1131605-27-0
  • Purity/Analytical Methods: >99.0%
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1131605-27-0 / 8-iodoisoquinoline

8-Iodoisoquinoline | DTXSID10857007 | RefChem:312105

Standard CAS: 1131605-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131605-27-0
Multi CAS
No
Molecular Formula
C9H6IN
Molecular Weight
255.050000
Exact Mass
254.954500
SMILES
C1=CC2=C(C=NC=C2)C(=C1)I
InChI
InChI=1S/C9H6IN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
InChIKey
HQUAAVGLCWGKJE-UHFFFAOYSA-N
Synonyms
8-Iodoisoquinoline DTXSID10857007 RefChem:312105 DTXCID50807748 MFCD11865312

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
2.8
Consensus LogP
2.72
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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