CAS RN: 162698-41-1
METHANESULFONIC ACID (1-BENZHYDRYLAZETIDIN-3-YL)METHYL ESTER
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.20250524 | 1g | Out of stock | 1 business days | Inquiry |
- Product code: SSC-070092
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
162698-41-1 / (1-benzhydrylazetidin-3-yl)methyl methanesulfonate
Basic Information
CAS
162698-41-1
Multi CAS
No
Molecular Formula
C18H21NO3S
Molecular Weight
331.400000
Exact Mass
331.124215
SMILES
CS(=O)(=O)OCC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H21NO3S/c1-23(20,21)22-14-15-12-19(13-15)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3
InChIKey
JCOQDAJMCQWEAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
90.59
TPSA
46.61
LogP / Solubility
WLOGP
2.68
MLOGP
2.38
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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