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CAS 450394-87-3 ETHYL 2,4-DIOXO-4-PYRIDIN-3-YLBUTANOATE molecular structure lightbox
CAS RN: 450394-87-3

ETHYL 2,4-DIOXO-4-PYRIDIN-3-YLBUTANOATE

  • Product code: SSC-152903
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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 450394-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

450394-87-3 / 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid

Standard CAS: 450394-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
450394-87-3
Multi CAS
Yes
Molecular Formula
C13H14N2O3S
Molecular Weight
278.330000
Exact Mass
278.072513
InChI
InChI=1S/C13H14N2O3S/c16-10(17)5-6-15-7-14-12-11(13(15)18)8-3-1-2-4-9(8)19-12/h7H,1-6H2,(H,16,17)
InChIKey
OCUIDGHTFTUMJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.77
TPSA
72.19

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

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

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