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CAS 22595-45-5 2,2,4,4-Tetramethyl-6-(2-methyl-1-oxopropyl)-1,3,5-cyclohexanetrione molecular structure lightbox
CAS RN: 22595-45-5

2,2,4,4-Tetramethyl-6-(2-methyl-1-oxopropyl)-1,3,5-cyclohexanetrione

  • Product code: SSC-110404
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22595-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

22595-45-5 / 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione

Standard CAS: 22595-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22595-45-5
Multi CAS
No
Molecular Formula
C14H20O4
Molecular Weight
252.310000
Exact Mass
252.136159
SMILES
CC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChIKey
ZEOCEPNBYPGWGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.92
TPSA
68.28

LogP / Solubility

WLOGP
1.6
MLOGP
1.42
XLogP3
2.7
Consensus LogP
1.91
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-3.12

Drug-likeness / Medicinal Chemistry

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

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