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CAS 4803-57-0 5,6-dimethoxy-2-(pyridin-4-ylmethyl)-2,3-dihydroinden-1-one molecular structure lightbox
CAS RN: 4803-57-0

5,6-dimethoxy-2-(pyridin-4-ylmethyl)-2,3-dihydroinden-1-one

  • Product code: SSC-154987
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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 4803-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

4803-57-0 / 5,6-dimethoxy-2-(pyridin-4-ylmethyl)-2,3-dihydroinden-1-one

Standard CAS: 4803-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4803-57-0
Multi CAS
No
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
InChI
InChI=1S/C17H17NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-6,9-10,13H,7-8H2,1-2H3
InChIKey
RGPDMDJBVKHZFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.01
TPSA
48.42

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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