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CAS 2314-37-6 3-IODO-4-METHOXY-BENZALDEHYDE molecular structure lightbox
CAS RN: 2314-37-6

3-IODO-4-METHOXY-BENZALDEHYDE

  • Product code: SSC-112650
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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: 5g
  • Available purity: ≥97%
  • 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 2314-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

2314-37-6 / 3-iodo-4-methoxybenzaldehyde

Standard CAS: 2314-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2314-37-6
Multi CAS
No
Molecular Formula
C8H7IO2
Molecular Weight
262.040000
Exact Mass
261.949080
SMILES
COC1=C(C=C(C=C1)C=O)I
InChI
InChI=1S/C8H7IO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey
RVWOHBWQJGLXIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.1
TPSA
26.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.5
Consensus LogP
2.16
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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
Yes
Synthetic Accessibility
1.5

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