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CAS 725717-42-0 5-(2-HYDROXY-BENZOYL)-2-OXO-1-THIAZOL-2-YL-1,2-DIHYDRO-PYRIDINE-3-CARBONITRILE molecular structure lightbox
CAS RN: 725717-42-0

5-(2-HYDROXY-BENZOYL)-2-OXO-1-THIAZOL-2-YL-1,2-DIHYDRO-PYRIDINE-3-CARBONITRILE

  • Product code: SSC-182066
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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 725717-42-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

725717-42-0 / 5-(2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

Standard CAS: 725717-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
725717-42-0
Multi CAS
No
Molecular Formula
C16H9N3O3S
Molecular Weight
323.300000
Exact Mass
323.036462
InChI
InChI=1S/C16H9N3O3S/c17-8-10-7-11(14(21)12-3-1-2-4-13(12)20)9-19(15(10)22)16-18-5-6-23-16/h1-7,9,20H
InChIKey
ZFTRCKXDSNNHLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
83.97
TPSA
95.98

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2.5
Consensus LogP
2.15
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

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

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