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 | Beijing | Inquiry |
2270172-94-4 / (4-fluorophenyl)methanamine;hydrobromide
Basic Information
CAS
2270172-94-4
Multi CAS
No
Molecular Formula
C7H9BrFN
Molecular Weight
206.060000
Exact Mass
204.990240
SMILES
C1=CC(=CC=C1CN)F.Br
InChI
InChI=1S/C7H8FN.BrH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
InChIKey
PHIMWJYSMVBDPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.61
TPSA
26.02
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 22287-35-0 Bicyclo[1.1.1]pentan-1-amine Hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5479-jpgcontextbwfzdgvyfhjvb3r8mzmynzf8aw1hz2uvanblz3xomzivagewlzg5mjkymdmzodg0ndyvqju0nzkuanbnfgq0ote3zdy5nty0nju0odvlzmu1mtiyzthhowe2zjfjywuxmjy2zwuznzcwn2iwy2nkoduxodk2ytaxmmm1zdq.jpeg)
