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CAS 7561-62-8 1H-Indene-1,3(2H)-dione, 2-(2,4-dimethylphenyl)- molecular structure lightbox
CAS RN: 7561-62-8

1H-Indene-1,3(2H)-dione, 2-(2,4-dimethylphenyl)-

  • Product code: SSC-185052
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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 7561-62-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

7561-62-8 / 2-(2,4-dimethylphenyl)indene-1,3-dione

Standard CAS: 7561-62-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7561-62-8
Multi CAS
No
Molecular Formula
C17H14O2
Molecular Weight
250.290000
Exact Mass
250.099380
InChI
InChI=1S/C17H14O2/c1-10-7-8-12(11(2)9-10)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-9,15H,1-2H3
InChIKey
JMYHHWKXFCFDSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
73.76
TPSA
34.14

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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)
-1.79

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
Yes
Synthetic Accessibility
1.5

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