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CAS 51839-16-8 5-iodoisophthalic acid molecular structure lightbox
CAS RN: 51839-16-8

5-iodoisophthalic acid

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 100mg In stock Shanghai Inquiry
Batchno.20250619 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20250927 1g In stock Shanghai Inquiry
Batchno.20250710 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250201 25g In stock Shanghai Inquiry
Batchno.20250118 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS51839-16-8
  • Purity/Analytical Methods: >99.0%
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51839-16-8 / 5-iodobenzene-1,3-dicarboxylic acid

Standard CAS: 51839-16-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51839-16-8
Multi CAS
Yes
Molecular Formula
C8H5IO4
Molecular Weight
292.030000
Exact Mass
291.923260
InChI
InChI=1S/C8H5IO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
QMDFYAWUWIIQFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.08
TPSA
74.6

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
1.6
Consensus LogP
1.6
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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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