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CAS 158553-98-1 Acetic acid, 2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]- molecular structure lightbox
CAS RN: 158553-98-1

Acetic acid, 2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-

  • Product code: SSC-066864
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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: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 158553-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Hong Kong Inquiry

158553-98-1 / 2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]acetic acid

Standard CAS: 158553-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158553-98-1
Multi CAS
No
Molecular Formula
C10H19ClO6
Molecular Weight
270.710000
Exact Mass
270.087016
SMILES
C(COCCOCC(=O)O)OCCOCCCl
InChI
InChI=1S/C10H19ClO6/c11-1-2-14-3-4-15-5-6-16-7-8-17-9-10(12)13/h1-9H2,(H,12,13)
InChIKey
XBWVBVYMGRKKOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.63
TPSA
74.22

LogP / Solubility

WLOGP
0.38
MLOGP
0.34
XLogP3
-0.2
Consensus LogP
0.17
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-4.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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