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CAS 7561-48-0 2-(4-METHYLPHENYL)-1H-INDENE-1,3(2H)-DIONE molecular structure lightbox
CAS RN: 7561-48-0

2-(4-METHYLPHENYL)-1H-INDENE-1,3(2H)-DIONE

  • Product code: SSC-185050
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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 7561-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

7561-48-0 / 2-(4-methylphenyl)indene-1,3-dione

Standard CAS: 7561-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7561-48-0
Multi CAS
No
Molecular Formula
C16H12O2
Molecular Weight
236.260000
Exact Mass
236.083730
InChI
InChI=1S/C16H12O2/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
InChIKey
UZRVEOMTWFQDCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.02
TPSA
34.14

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.92

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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