CAS RN: 13220-17-2
1-Methyl-3-pyrrolidinyl Benzoate
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.20250427 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-039192
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, 1g, 0.25g
- 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.
13220-17-2 / (1-methylpyrrolidin-3-yl) benzoate
Basic Information
CAS
13220-17-2
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CN1CCC(C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H15NO2/c1-13-8-7-11(9-13)15-12(14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKey
CRGMQKXGMWUBIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.76
TPSA
29.54
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
2
Consensus LogP
1.64
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.87
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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