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: 100g, 10g, 1g, 5g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥98% | 4 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 3 In Stock | Hong Kong | Inquiry |
| 1g | ≥98% | 2 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1136-86-3 / 1-(3,4,5-trimethoxyphenyl)ethanone
3',4',5'-Trimethoxyacetophenone | 1-(3,4,5-TRIMETHOXYPHENYL)ETHANONE | Ethanone, 1-(3,4,5-trimethoxyphenyl)-
Basic Information
CAS
1136-86-3
Multi CAS
No
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
CC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChIKey
VUGQIIQFXCXZJU-UHFFFAOYSA-N
Synonyms
3',4',5'-Trimethoxyacetophenone
1-(3,4,5-TRIMETHOXYPHENYL)ETHANONE
Ethanone, 1-(3,4,5-trimethoxyphenyl)-
NSC-30099
35KU75558G
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
1.2
Consensus LogP
1.6
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
