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CAS 1260649-46-4 7-Iodo-4H-isoquinoline-1,3-dione molecular structure lightbox
CAS RN: 1260649-46-4

7-Iodo-4H-isoquinoline-1,3-dione

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251120 100mg In stock Shanghai Inquiry
Batchno.20260609 1g Out of stock Inquiry
Batchno.20250201 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260428 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260649-46-4
  • Purity/Analytical Methods: >99.0%
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1260649-46-4 / 7-iodo-4H-isoquinoline-1,3-dione

Standard CAS: 1260649-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260649-46-4
Multi CAS
No
Molecular Formula
C9H6INO2
Molecular Weight
287.050000
Exact Mass
286.944330
SMILES
C1C2=C(C=C(C=C2)I)C(=O)NC1=O
InChI
InChI=1S/C9H6INO2/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-2,4H,3H2,(H,11,12,13)
InChIKey
KCINVXIYSCLJTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.34
TPSA
46.17

LogP / Solubility

WLOGP
1.1
MLOGP
0.98
XLogP3
1.3
Consensus LogP
1.13
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

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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