CAS RN: 1380300-64-0
4-(2-Fluorophenyl)oxan-4-amine hydrochloride
- Product code: SSC-047998
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 | Shanghai | Inquiry |
1380300-64-0 / 4-(2-fluorophenyl)oxan-4-amine;hydrochloride
Basic Information
CAS
1380300-64-0
Multi CAS
No
Molecular Formula
C11H15ClFNO
Molecular Weight
231.690000
Exact Mass
231.082620
SMILES
C1COCCC1(C2=CC=CC=C2F)N.Cl
InChI
InChI=1S/C11H14FNO.ClH/c12-10-4-2-1-3-9(10)11(13)5-7-14-8-6-11;/h1-4H,5-8,13H2;1H
InChIKey
OCEVCEOAVRDSDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.57
TPSA
35.25
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.21
Consensus LogP
2.12
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-2.56
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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