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CAS 1133-72-8 2-ACETYL-1,3-INDANEDIONE molecular structure lightbox
CAS RN: 1133-72-8

2-ACETYL-1,3-INDANEDIONE

  • Product code: SSC-013456
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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 1133-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1133-72-8 / 2-acetylindene-1,3-dione

2-Acetyl-1H-indene-1,3(2H)-dione | 1,3-Indandione, 2-acetyl- | DTXSID20150354

Standard CAS: 1133-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133-72-8
Multi CAS
No
Molecular Formula
C11H8O3
Molecular Weight
188.180000
Exact Mass
188.047344
SMILES
CC(=O)C1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,9H,1H3
InChIKey
SGLKFWMIZOJHCL-UHFFFAOYSA-N
Synonyms
2-Acetyl-1H-indene-1,3(2H)-dione 1,3-Indandione, 2-acetyl- DTXSID20150354 RefChem:1062087 DTXCID6072845

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.27
TPSA
51.21

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

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

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