![CAS 170916-55-9 1-(4-[(3,4-DICHLOROBENZYL)OXY]PHENYL)ETHAN-1-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/170916-55-9.gif)
CAS RN: 170916-55-9
1-(4-[(3,4-DICHLOROBENZYL)OXY]PHENYL)ETHAN-1-ONE
- Product code: SSC-075293
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
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
170916-55-9 / 1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
Basic Information
CAS
170916-55-9
Multi CAS
No
Molecular Formula
C15H12Cl2O2
Molecular Weight
295.200000
Exact Mass
294.021435
SMILES
CC(=O)C1=CC=C(C=C1)OCC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O2/c1-10(18)12-3-5-13(6-4-12)19-9-11-2-7-14(16)15(17)8-11/h2-8H,9H2,1H3
InChIKey
GEKQPJHLFWEGPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
77.24
TPSA
26.3
LogP / Solubility
WLOGP
4.78
MLOGP
4.21
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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