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CAS 1818-28-6 2′,4′,5′-TRIMETHOXYACETOPHENONE molecular structure lightbox
CAS RN: 1818-28-6

2′,4′,5′-TRIMETHOXYACETOPHENONE

  • Product code: SSC-082612
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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 1818-28-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1818-28-6 / 1-(2,4,5-trimethoxyphenyl)ethanone

Standard CAS: 1818-28-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1818-28-6
Multi CAS
No
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
CC(=O)C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C11H14O4/c1-7(12)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6H,1-4H3
InChIKey
GUTMBHHLVSFJIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
56.1
TPSA
44.76

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.5
Consensus LogP
1.7
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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