CAS RN: 2639960-45-3
(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine hydrochloride
- Product code: SSC-123965
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2639960-45-3 / 3-(2,2,2-trifluoroethyl)pyrrolidine;hydrochloride
Basic Information
CAS
2639960-45-3
Multi CAS
No
Molecular Formula
C6H11ClF3N
Molecular Weight
189.600000
Exact Mass
189.053212
SMILES
C1CNCC1CC(F)(F)F.Cl
InChI
InChI=1S/C6H10F3N.ClH/c7-6(8,9)3-5-1-2-10-4-5;/h5,10H,1-4H2;1H
InChIKey
HUYFAOPHHUVGEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.9
TPSA
12.03
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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