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CAS 198470-85-8 PARECOXIB SODIUM molecular structure lightbox
CAS RN: 198470-85-8

PARECOXIB SODIUM

  • Product code: SSC-093506
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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 198470-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

198470-85-8 / sodium [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl-propanoylazanide

Standard CAS: 198470-85-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
198470-85-8
Multi CAS
No
Molecular Formula
C19H17N2NaO4S
Molecular Weight
392.400000
Exact Mass
392.080672
SMILES
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C.[Na+]
InChI
InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKey
HQPVVKXJNZEAFW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
97.95
TPSA
91.34

LogP / Solubility

WLOGP
1.32
MLOGP
1.18
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360 (40%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (40%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H361d (20%): Suspected of damaging the unborn child [Warning Reproductive toxicity] H373 (40%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P280, P318, P319, P405, and P501

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