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CAS 933672-32-3 5-Iodo-2-methoxybenzonitrile molecular structure lightbox
CAS RN: 933672-32-3

5-Iodo-2-methoxybenzonitrile

  • Product code: SSC-207360
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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 933672-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

933672-32-3 / 5-iodo-2-methoxybenzonitrile

Standard CAS: 933672-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
933672-32-3
Multi CAS
No
Molecular Formula
C8H6InO
Molecular Weight
259.040000
Exact Mass
258.949410
InChI
InChI=1S/C8H6INO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
LKHLIOQZTDZHJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.43
TPSA
33.02

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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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