CAS RN: 1909335-91-6
1-(2,6-Difluorophenyl)cyclobutanemethanamine Hydrochloride
- Product code: SSC-089474
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1909335-91-6 / [1-(2,6-difluorophenyl)cyclobutyl]methanamine;hydrochloride
Basic Information
CAS
1909335-91-6
Multi CAS
No
Molecular Formula
C11H14ClF2N
Molecular Weight
233.680000
Exact Mass
233.078284
SMILES
C1CC(C1)(CN)C2=C(C=CC=C2F)F.Cl
InChI
InChI=1S/C11H13F2N.ClH/c12-8-3-1-4-9(13)10(8)11(7-14)5-2-6-11;/h1,3-4H,2,5-7,14H2;1H
InChIKey
RAOVYBJHTVUHBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.19
TPSA
26.02
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.18
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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