![CAS 582289-84-7 3,4-Bis[(tetrahydro-2H-pyran-2-yl)oxy]benzeneacetic Acid Methyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/582289-84-7.gif)
CAS RN: 582289-84-7
3,4-Bis[(tetrahydro-2H-pyran-2-yl)oxy]benzeneacetic Acid Methyl Ester
- Product code: SSC-166464
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: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- 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.
582289-84-7 / methyl 2-[3,4-bis(oxan-2-yloxy)phenyl]acetate
Basic Information
CAS
582289-84-7
Multi CAS
No
Molecular Formula
C19H26O6
Molecular Weight
350.400000
Exact Mass
350.172939
InChI
InChI=1S/C19H26O6/c1-21-17(20)13-14-8-9-15(24-18-6-2-4-10-22-18)16(12-14)25-19-7-3-5-11-23-19/h8-9,12,18-19H,2-7,10-11,13H2,1H3
InChIKey
QIMAMYFTCKISGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
90.6
TPSA
63.22
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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