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CAS 109250-66-0 1-(4-(benzyloxy)-2,3,6-trimethoxyphenyl)ethan-1-one molecular structure lightbox
CAS RN: 109250-66-0

1-(4-(benzyloxy)-2,3,6-trimethoxyphenyl)ethan-1-one

  • Product code: SSC-010461
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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: 1g, 0.25g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 109250-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

109250-66-0 / 1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone

4'-(Benzyloxy)-2',3',6'-trimethoxyacetophenone | MFCD32662357 | 1-(4-(Benzyloxy)-2,3,6-trimethoxyphenyl)ethan-1-one

Standard CAS: 109250-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109250-66-0
Multi CAS
No
Molecular Formula
C18H20O5
Molecular Weight
316.300000
Exact Mass
316.131074
SMILES
CC(=O)C1=C(C(=C(C=C1OC)OCC2=CC=CC=C2)OC)OC
InChI
InChI=1S/C18H20O5/c1-12(19)16-14(20-2)10-15(17(21-3)18(16)22-4)23-11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKey
FSUYBSHDIYZVAM-UHFFFAOYSA-N
Synonyms
4'-(Benzyloxy)-2',3',6'-trimethoxyacetophenone MFCD32662357 1-(4-(Benzyloxy)-2,3,6-trimethoxyphenyl)ethan-1-one 1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone 4 inverted exclamation mark -(Benzyloxy)-2 inverted exclamation mark ,3 inverted exclamation mark ,6 inverted exclamation mark -trimethoxyacetophenone

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
86.88
TPSA
53.99

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
3
Consensus LogP
3.19
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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