![CAS 85309-91-7 2-[(2,6-Dichlorobenzyl)oxy]ethanol-d4 molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/85309-91-7.png)
CAS RN: 85309-91-7
2-[(2,6-Dichlorobenzyl)oxy]ethanol-d4
Product Availability
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7 package records5 with current stock2 grade groups
- Product code: LIND888465
85309-91-7 / 2-[(2,6-dichlorophenyl)methoxy]ethanol
Basic Information
CAS
85309-91-7
Multi CAS
Yes
Molecular Formula
C9H10CL2O2
Molecular Weight
221.080000
Exact Mass
220.005785
InChI
InChI=1S/C9H10Cl2O2/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3,12H,4-6H2
InChIKey
MCVIDUDFKDIJMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.2
TPSA
29.46
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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