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: 25g, 100g
- Available purity: ≥98%
- 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.
321-28-8 / 1-fluoro-2-methoxybenzene
Basic Information
CAS
321-28-8
Multi CAS
Yes
Molecular Formula
C7FH7O
Molecular Weight
126.130000
Exact Mass
126.048093
InChI
InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey
JIXDOBAQOWOUPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.95
TPSA
9.23
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
