CAS RN: 681456-87-1
Methyl 1-benzyl-2-methylazetidine-2-carboxylate
- Product code: SSC-177875
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 | Shenzhen | Inquiry |
681456-87-1 / methyl 1-benzyl-2-methylazetidine-2-carboxylate
Basic Information
CAS
681456-87-1
Multi CAS
Yes
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
InChI
InChI=1S/C13H17NO2/c1-13(12(15)16-2)8-9-14(13)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey
QGWMCHHETIEPNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.89
TPSA
29.54
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.76
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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