CAS RN: 174740-81-9
1-BENZYLOXYCARBONYLAZETIDINE-2-CARBOXYLIC ACID
- Product code: SSC-076654
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
174740-81-9 / 1-phenylmethoxycarbonylazetidine-2-carboxylic acid
Basic Information
CAS
174740-81-9
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
C1CN(C1C(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H13NO4/c14-11(15)10-6-7-13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
InChIKey
IUWBMOQXJOJWBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.37
TPSA
66.84
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-3.1
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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