CAS RN: 2173991-68-7
1-tert-butyl 3-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
- Product code: SSC-104921
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 |
2173991-68-7 / 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
Basic Information
CAS
2173991-68-7
Multi CAS
No
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CO)C(=O)OC
InChI
InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(6-12,7-13)8(14)16-4/h13H,5-7H2,1-4H3
InChIKey
JFEHNAOCCNHMIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.34
TPSA
76.07
LogP / Solubility
WLOGP
0.39
MLOGP
0.35
XLogP3
-0.1
Consensus LogP
0.21
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.94
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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