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CAS 1350206-14-2 Etoricoxib IMpurity molecular structure lightbox
CAS RN: 1350206-14-2

Etoricoxib IMpurity

  • Product code: SSC-042873
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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: 0.1g
  • 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 1350206-14-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry

1350206-14-2 / 2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine

Standard CAS: 1350206-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350206-14-2
Multi CAS
No
Molecular Formula
C18H16N2O2S
Molecular Weight
324.400000
Exact Mass
324.093249
SMILES
CC1=NC=C(C=C1)C2=C(C=CC=N2)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H16N2O2S/c1-13-5-6-15(12-20-13)18-17(4-3-11-19-18)14-7-9-16(10-8-14)23(2,21)22/h3-12H,1-2H3
InChIKey
DJQFDIJHIDCKJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
90.75
TPSA
59.92

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
2.7
Consensus LogP
3.11
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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