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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
202857-88-3 / 1-bromo-4-fluoro-2-phenylmethoxybenzene
Basic Information
CAS
202857-88-3
Multi CAS
No
Molecular Formula
C13H10BrFO
Molecular Weight
281.120000
Exact Mass
279.989910
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)F)Br
InChI
InChI=1S/C13H10BrFO/c14-12-7-6-11(15)8-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
ZLVBPRJVAJMBHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
64.87
TPSA
9.23
LogP / Solubility
WLOGP
4.17
MLOGP
3.68
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
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)
-1.48
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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- Purity/Analytical method: >99.0%
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