![CAS 1398609-81-8 Spiro[azetidine-3,1′(3’H)-isobenzofuran]-1-carboxylic acid, 5′-acetyl-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1398609-81-8(2).gif)
CAS RN: 1398609-81-8
Spiro[azetidine-3,1′(3’H)-isobenzofuran]-1-carboxylic acid, 5′-acetyl-, 1,1-diMethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-050382
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 |
1398609-81-8 / tert-butyl 6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
Basic Information
CAS
1398609-81-8
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
SMILES
CC(=O)C1=CC2=C(C=C1)C3(CN(C3)C(=O)OC(C)(C)C)OC2
InChI
InChI=1S/C17H21NO4/c1-11(19)12-5-6-14-13(7-12)8-21-17(14)9-18(10-17)15(20)22-16(2,3)4/h5-7H,8-10H2,1-4H3
InChIKey
GQZFZXWGEAPBCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
80.72
TPSA
55.84
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
1.3
Consensus LogP
2.23
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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![CAS 1399049-81-0 2H-1-Benzopyran-2-one, 7-(1,1-dimethyloctyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1399049-81-0(2).gif)
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