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CAS 52600-50-7 5-Cyano-2,6-dihydroxy-nicotinic acid ethyl ester molecular structure lightbox
CAS RN: 52600-50-7

5-Cyano-2,6-dihydroxy-nicotinic acid ethyl ester

  • Product code: SSC-159715
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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 52600-50-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

52600-50-7 / ethyl 5-cyano-2-hydroxy-6-oxo-1H-pyridine-3-carboxylate

Standard CAS: 52600-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52600-50-7
Multi CAS
No
Molecular Formula
C9H8N2O4
Molecular Weight
208.170000
Exact Mass
208.048407
InChI
InChI=1S/C9H8N2O4/c1-2-15-9(14)6-3-5(4-10)7(12)11-8(6)13/h3H,2H2,1H3,(H2,11,12,13)
InChIKey
WROOHCUBANRTRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
49.4
TPSA
103.18

LogP / Solubility

WLOGP
0.13
MLOGP
0.11
XLogP3
0.5
Consensus LogP
0.25
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
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)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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