![CAS 109661-96-3 1-[4-(2-Chloroethoxy)-2-hydroxyphenyl]ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB6760836.gif)
CAS RN: 109661-96-3
1-[4-(2-Chloroethoxy)-2-hydroxyphenyl]ethanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS109661-96-3
- Purity/Analytical Methods: >99.0%
109661-96-3 / 1-[4-(2-chloroethoxy)-2-hydroxyphenyl]ethanone
1-[4-(2-chloroethoxy)-2-hydroxy-phenyl]ethanone | 1-[4-(2-CHLORO-ETHOXY)-2-HYDROXY-PHENYL]-ETHANONE | 1-[4-(2-chloroethoxy)-2-hydroxyphenyl]ethan-1-one
Basic Information
CAS
109661-96-3
Multi CAS
No
Molecular Formula
C10H11ClO3
Molecular Weight
214.640000
Exact Mass
214.039672
SMILES
CC(=O)C1=C(C=C(C=C1)OCCCl)O
InChI
InChI=1S/C10H11ClO3/c1-7(12)9-3-2-8(6-10(9)13)14-5-4-11/h2-3,6,13H,4-5H2,1H3
InChIKey
LQZIFKPHHRXCLE-UHFFFAOYSA-N
Synonyms
1-[4-(2-chloroethoxy)-2-hydroxy-phenyl]ethanone
1-[4-(2-CHLORO-ETHOXY)-2-HYDROXY-PHENYL]-ETHANONE
1-[4-(2-chloroethoxy)-2-hydroxyphenyl]ethan-1-one
1-[4-(2-chloroethoxy)-2-hydroxyphenyl]ethanone
1-(4-(2-Chloroethoxy)-2-hydroxyphenyl)ethanone
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.33
TPSA
46.53
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-2.46
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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