CAS RN: 124779-66-4
(2S,2’S)-2,2′-Bipyrrolidine
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS124779-66-4
- Purity/Analytical Methods: >99.0%
124779-66-4 / (2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine
Basic Information
CAS
124779-66-4
Multi CAS
No
Molecular Formula
C8H16N2
Molecular Weight
140.230000
Exact Mass
140.131349
SMILES
C1C[C@H](NC1)[C@@H]2CCCN2
InChI
InChI=1S/C8H16N2/c1-3-7(9-5-1)8-4-2-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1
InChIKey
NQHVTVSAFRAXPA-YUMQZZPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.05
TPSA
24.06
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.5
Consensus LogP
0.47
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501
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