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CAS 112776-84-8 Dimethyl 4-iodopyridine-2,6-dicarboxylate molecular structure lightbox
CAS RN: 112776-84-8

Dimethyl 4-iodopyridine-2,6-dicarboxylate

  • Product code: SSC-013082
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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 112776-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

112776-84-8 / dimethyl 4-iodopyridine-2,6-dicarboxylate

Dimethyl 4-iodopyridine-2,6-dicarboxylate | MFCD14636226 | 2,6-Pyridinedicarboxylic acid, 4-iodo-, dimethyl ester

Standard CAS: 112776-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112776-84-8
Multi CAS
No
Molecular Formula
C9H8INO4
Molecular Weight
321.070000
Exact Mass
320.949810
SMILES
COC(=O)C1=CC(=CC(=N1)C(=O)OC)I
InChI
InChI=1S/C9H8INO4/c1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h3-4H,1-2H3
InChIKey
OIFGTELVXIXXQU-UHFFFAOYSA-N
Synonyms
Dimethyl 4-iodopyridine-2,6-dicarboxylate MFCD14636226 2,6-Pyridinedicarboxylic acid, 4-iodo-, dimethyl ester Dimethyl4-iodopyridine-2,6-dicarboxylate SCHEMBL15894976

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
59.63
TPSA
65.49

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
1.9
Consensus LogP
1.43
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
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)
-3.78

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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