CAS RN: 1825308-38-0
1-(benzyloxy)-4-bromo-5-ethyl-2-fluorobenzene(WX192035)
- Product code: SSC-084523
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1825308-38-0 / 1-bromo-2-ethyl-5-fluoro-4-phenylmethoxybenzene
Basic Information
CAS
1825308-38-0
Multi CAS
No
Molecular Formula
C15H14BrFO
Molecular Weight
309.170000
Exact Mass
308.021210
SMILES
CCC1=CC(=C(C=C1Br)F)OCC2=CC=CC=C2
InChI
InChI=1S/C15H14BrFO/c1-2-12-8-15(14(17)9-13(12)16)18-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKey
RKSHRDUFWGVQSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
74.25
TPSA
9.23
LogP / Solubility
WLOGP
4.73
MLOGP
4.18
XLogP3
5
Consensus LogP
4.64
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25
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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