CAS RN: 1385694-80-3
5-(Aminomethyl)-2-(trifluoromethyl)piperidine Dihydrochloride
- Product code: SSC-048572
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 |
1385694-80-3 / [6-(trifluoromethyl)piperidin-3-yl]methanamine;dihydrochloride
Basic Information
CAS
1385694-80-3
Multi CAS
No
Molecular Formula
C7H15Cl2F3N2
Molecular Weight
255.110000
Exact Mass
254.056438
SMILES
C1CC(NCC1CN)C(F)(F)F.Cl.Cl
InChI
InChI=1S/C7H13F3N2.2ClH/c8-7(9,10)6-2-1-5(3-11)4-12-6;;/h5-6,12H,1-4,11H2;2*1H
InChIKey
KVHBNYFFAOALCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.12
TPSA
38.05
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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