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CAS 107496-65-1 2-(ACETYLOXY)-1-(2,4-DICHLOROPHENYL)ETHANONE molecular structure lightbox
CAS RN: 107496-65-1

2-(ACETYLOXY)-1-(2,4-DICHLOROPHENYL)ETHANONE

  • Product code: SSC-009036
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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 107496-65-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

107496-65-1 / [2-(2,4-dichlorophenyl)-2-oxoethyl] acetate

2-(2,4-dichlorophenyl)-2-oxoethyl acetate | 2-(ACETYLOXY)-1-(2,4-DICHLOROPHENYL)ETHANONE | [2-(2,4-dichlorophenyl)-2-oxoethyl] acetate

Standard CAS: 107496-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107496-65-1
Multi CAS
No
Molecular Formula
C10H8Cl2O3
Molecular Weight
247.070000
Exact Mass
245.985050
SMILES
CC(=O)OCC(=O)C1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H8Cl2O3/c1-6(13)15-5-10(14)8-3-2-7(11)4-9(8)12/h2-4H,5H2,1H3
InChIKey
TVLYHTHOJUURLL-UHFFFAOYSA-N
Synonyms
2-(2,4-dichlorophenyl)-2-oxoethyl acetate 2-(ACETYLOXY)-1-(2,4-DICHLOROPHENYL)ETHANONE [2-(2,4-dichlorophenyl)-2-oxoethyl] acetate starbld0020229 SCHEMBL7676195

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.43
TPSA
43.37

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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