CAS RN: 128959-89-7
(2R)-2-ethynyl-Pyrrolidine
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS128959-89-7
- Purity/Analytical Methods: >99.0%
128959-89-7 / (2R)-2-ethynylpyrrolidine
Basic Information
CAS
128959-89-7
Multi CAS
No
Molecular Formula
C6H9N
Molecular Weight
95.140000
Exact Mass
95.073499
SMILES
C#C[C@H]1CCCN1
InChI
InChI=1S/C6H9N/c1-2-6-4-3-5-7-6/h1,6-7H,3-5H2/t6-/m0/s1
InChIKey
SODJJQTYBSNLPQ-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.86
TPSA
12.03
LogP / Solubility
WLOGP
0.37
MLOGP
0.31
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very 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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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