CAS RN: 473797-71-6
pyrrolidine-2-carbonitrile 2,2,2-trifluoroacetate
- Product code: SSC-154305
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
473797-71-6 / (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
Basic Information
CAS
473797-71-6
Multi CAS
Yes
Molecular Formula
C7F3H9N2O2
Molecular Weight
210.150000
Exact Mass
210.061612
InChI
InChI=1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m0./s1
InChIKey
QROMHLFLMYDBEQ-JEDNCBNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.71
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.33
TPSA
73.12
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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