CAS RN: 130564-37-3
1-(2-methyl-2-nitropropyl)pyrrolidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS130564-37-3
- Purity/Analytical Methods: >99.0%
130564-37-3 / 1-(2-methyl-2-nitropropyl)pyrrolidine
Basic Information
CAS
130564-37-3
Multi CAS
No
Molecular Formula
C8H16N2O2
Molecular Weight
172.220000
Exact Mass
172.121178
SMILES
CC(C)(CN1CCCC1)[N+](=O)[O-]
InChI
InChI=1S/C8H16N2O2/c1-8(2,10(11)12)7-9-5-3-4-6-9/h3-7H2,1-2H3
InChIKey
YBXUADBJRHSXIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.75
TPSA
46.38
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-2.96
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
1.5
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