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CAS 23602-64-4 3-Iodo-2-hydroxybenzaldehyde molecular structure lightbox
CAS RN: 23602-64-4

3-Iodo-2-hydroxybenzaldehyde

  • Product code: SSC-114863
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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: ≥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 23602-64-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

23602-64-4 / 3-iodobenzoic acid

Standard CAS: 23602-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23602-64-4
Multi CAS
No
Molecular Formula
C7H5IO2
Molecular Weight
248.020000
Exact Mass
247.933430
SMILES
C1=CC(=CC(=C1)I)C(=O)O
InChI
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
KVBWBCRPWVKFQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.12
TPSA
37.3

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
3.1
Consensus LogP
2.28
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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)
-2.82

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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