CAS RN: 172261-37-9
3-Pyrrolidinecarbonitrile,1-methyl-5-oxo-(9CI)
- Product code: SSC-075737
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: 1g, 5g, 0.1g, 0.25g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 1 In Stock | Shanghai | Inquiry |
| 1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | -- | 1 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Beijing | Inquiry |
| 0.1g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 0.25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
172261-37-9 / 1-methyl-5-oxopyrrolidine-3-carbonitrile
Basic Information
CAS
172261-37-9
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
CN1CC(CC1=O)C#N
InChI
InChI=1S/C6H8N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2,4H2,1H3
InChIKey
BJKKPDLNTVOVON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.67
H-bond acceptors
2
Molar refractivity
31.36
TPSA
44.1
LogP / Solubility
WLOGP
-0.01
MLOGP
-0.02
XLogP3
-0.8
Consensus LogP
-0.28
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
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)
-3.49
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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