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CAS 120491-90-9 Diethyl 4-iodo-2,6-pyridinedicarboxylate molecular structure lightbox
CAS RN: 120491-90-9

Diethyl 4-iodo-2,6-pyridinedicarboxylate

  • Product code: SSC-021518
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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: ≥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 120491-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

120491-90-9 / diethyl 4-iodopyridine-2,6-dicarboxylate

diethyl 4-iodopyridine-2,6-dicarboxylate | 4-Iodopyridine-2,6-dicarboxylic acid diethyl ester | DIETHYL 4-IODO-2,6-PYRIDINEDICARBOXYLATE

Standard CAS: 120491-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120491-90-9
Multi CAS
No
Molecular Formula
C11H12INO4
Molecular Weight
349.120000
Exact Mass
348.981110
SMILES
CCOC(=O)C1=CC(=CC(=N1)C(=O)OCC)I
InChI
InChI=1S/C11H12INO4/c1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKey
OPCIHVVDMSLUOK-UHFFFAOYSA-N
Synonyms
diethyl 4-iodopyridine-2,6-dicarboxylate 4-Iodopyridine-2,6-dicarboxylic acid diethyl ester DIETHYL 4-IODO-2,6-PYRIDINEDICARBOXYLATE MFCD11042539 2,6-Pyridinedicarboxylicacid, 4-iodo-, 2,6-diethyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
68.87
TPSA
65.49

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.6
Consensus LogP
2.15
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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