![CAS 2006277-90-1 2-[3-(tert-Butoxy)-4-methoxyphenyl]acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-90-1.png)
CAS RN: 2006277-90-1
2-[3-(tert-Butoxy)-4-methoxyphenyl]acetic Acid
- Product code: SSC-094535
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: 0.1g, 0.25g, 5g, 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.
2006277-90-1 / 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
Basic Information
CAS
2006277-90-1
Multi CAS
No
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
SMILES
CC(C)(C)OC1=C(C=CC(=C1)CC(=O)O)OC
InChI
InChI=1S/C13H18O4/c1-13(2,3)17-11-7-9(8-12(14)15)5-6-10(11)16-4/h5-7H,8H2,1-4H3,(H,14,15)
InChIKey
DGSNIQUUYZLZMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.71
TPSA
55.76
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
1.9
Consensus LogP
2.2
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.4
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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