CAS RN: 1630907-35-5
benzyl 3-(MethylaMino)azetidine-1-carboxylate
- Product code: SSC-070786
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 |
1630907-35-5 / benzyl 3-(methylamino)azetidine-1-carboxylate
Basic Information
CAS
1630907-35-5
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CNC1CN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O2/c1-13-11-7-14(8-11)12(15)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3
InChIKey
YKLRQIQMOPHXKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.05
TPSA
41.57
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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