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CAS 129-18-0 Phenylbutazone sodium molecular structure lightbox
CAS RN: 129-18-0

Phenylbutazone sodium

  • Product code: SSC-036182
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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: 100g
  • 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 129-18-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

129-18-0 / sodium 4-butyl-1,2-diphenylpyrazolidin-4-ide-3,5-dione

Standard CAS: 129-18-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129-18-0
Multi CAS
No
Molecular Formula
C19H19N2NaO2
Molecular Weight
330.400000
Exact Mass
330.134422
SMILES
CCCC[C-]1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3.[Na+]
InChI
InChI=1S/C19H19N2O2.Na/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h4-13H,2-3,14H2,1H3;/q-1;+1
InChIKey
VYOUHDLOIRJOSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
91.84
TPSA
44

LogP / Solubility

WLOGP
0.05
MLOGP
0.06
XLogP3
0.05
Consensus LogP
0.05
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-4.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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