CAS RN: 2007919-93-7
2-(trifluoromethyl)piperidine-4-carboxylic acid hydrochloride
- Product code: SSC-094724
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 | Hong Kong | Inquiry |
2007919-93-7 / 2-(trifluoromethyl)piperidine-4-carboxylic acid;hydrochloride
Basic Information
CAS
2007919-93-7
Multi CAS
No
Molecular Formula
C7H11ClF3NO2
Molecular Weight
233.610000
Exact Mass
233.043041
SMILES
C1CNC(CC1C(=O)O)C(F)(F)F.Cl
InChI
InChI=1S/C7H10F3NO2.ClH/c8-7(9,10)5-3-4(6(12)13)1-2-11-5;/h4-5,11H,1-3H2,(H,12,13);1H
InChIKey
MSUATQFDGCXRGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.45
TPSA
49.33
LogP / Solubility
WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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