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CAS 21472-88-8 ethyl 1,2,5,6-tetrahydro-3-hydroxy-2-oxopyridine-4-carboxylate molecular structure lightbox
CAS RN: 21472-88-8

ethyl 1,2,5,6-tetrahydro-3-hydroxy-2-oxopyridine-4-carboxylate

  • Product code: SSC-102933
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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 21472-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21472-88-8 / ethyl 5-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate

Standard CAS: 21472-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21472-88-8
Multi CAS
No
Molecular Formula
C8H11NO4
Molecular Weight
185.180000
Exact Mass
185.068808
SMILES
CCOC(=O)C1=C(C(=O)NCC1)O
InChI
InChI=1S/C8H11NO4/c1-2-13-8(12)5-3-4-9-7(11)6(5)10/h10H,2-4H2,1H3,(H,9,11)
InChIKey
ZEAWXPIFCQTOLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.91
TPSA
75.63

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.11
XLogP3
0.4
Consensus LogP
0.06
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
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)
-3.93

Drug-likeness / Medicinal Chemistry

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

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