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 | Shenzhen | Inquiry |
159471-73-5 / 4-fluoro-2-phenylmethoxyaniline
Basic Information
CAS
159471-73-5
Multi CAS
No
Molecular Formula
C13H12FNO
Molecular Weight
217.240000
Exact Mass
217.090292
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)F)N
InChI
InChI=1S/C13H12FNO/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKey
CUNIXMCXONNGMG-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
2
H-bond donors
1
Molar refractivity
61.59
TPSA
35.25
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
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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