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CAS 4803-74-1 5,6-Dimethoxy-2-(pyridine-4-yl)methylene-indan-1-one molecular structure lightbox
CAS RN: 4803-74-1

5,6-Dimethoxy-2-(pyridine-4-yl)methylene-indan-1-one

  • Product code: SSC-154988
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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: 25g
  • Available purity: ＞97%
  • 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 4803-74-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

4803-74-1 / (2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

Standard CAS: 4803-74-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4803-74-1
Multi CAS
Yes
Molecular Formula
C17H15NO3
Molecular Weight
281.300000
Exact Mass
281.105193
InChI
InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3/b13-7+
InChIKey
SUVQWDLUAIFZKM-NTUHNPAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
79.79
TPSA
48.42

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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