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CAS 2006277-20-7 2-[3-(tert-Butoxy)-4-ethoxyphenyl]acetic Acid molecular structure lightbox
CAS RN: 2006277-20-7

2-[3-(tert-Butoxy)-4-ethoxyphenyl]acetic Acid

  • Product code: SSC-094474
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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, 5g
  • 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 2006277-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2006277-20-7 / 2-[4-ethoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid

Standard CAS: 2006277-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-20-7
Multi CAS
No
Molecular Formula
C14H20O4
Molecular Weight
252.310000
Exact Mass
252.136159
SMILES
CCOC1=C(C=C(C=C1)CC(=O)O)OC(C)(C)C
InChI
InChI=1S/C14H20O4/c1-5-17-11-7-6-10(9-13(15)16)8-12(11)18-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,16)
InChIKey
XRYSQGPQZAXICN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.33
TPSA
55.76

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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