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CAS 42866-92-2 Benzene, 1-(2,2-dimethoxyethyl)-4-methoxy- molecular structure lightbox
CAS RN: 42866-92-2

Benzene, 1-(2,2-dimethoxyethyl)-4-methoxy-

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  • Product code: starshine_CAS42866-92-2
  • Purity/Analytical Methods: >99.0%
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42866-92-2 / 1-(2,2-dimethoxyethyl)-4-methoxybenzene

Standard CAS: 42866-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42866-92-2
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
InChI
InChI=1S/C11H16O3/c1-12-10-6-4-9(5-7-10)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3
InChIKey
UKVAXOJOOALGOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
54.5
TPSA
27.69

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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