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CAS 641-63-4 2-pyridin-2-ylindene-1,3-dione molecular structure lightbox
CAS RN: 641-63-4

2-pyridin-2-ylindene-1,3-dione

  • Product code: SSC-173874
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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 641-63-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

641-63-4 / 2-pyridin-2-ylindene-1,3-dione

Standard CAS: 641-63-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
641-63-4
Multi CAS
Yes
Molecular Formula
C14H9NO2
Molecular Weight
223.230000
Exact Mass
223.063329
InChI
InChI=1S/C14H9NO2/c16-13-9-5-1-2-6-10(9)14(17)12(13)11-7-3-4-8-15-11/h1-8,12H
InChIKey
CFFKWZMLWPANQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
62.08
TPSA
47.03

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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