CAS RN: 1353160-88-9
2-Azetidinepropanoic acid, 2-(Methoxycarbonyl)-1-(phenylMethyl)-, Methyl ester
- Product code: SSC-043525
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 | Shanghai | Inquiry |
1353160-88-9 / methyl 1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
Basic Information
CAS
1353160-88-9
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
COC(=O)CCC1(CCN1CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-20-14(18)8-9-16(15(19)21-2)10-11-17(16)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKey
DZSLDKBRWUVBRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
77.47
TPSA
55.84
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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