![CAS 2106477-57-8 2-Azabicyclo[4.1.0]heptane-1,2-dicarboxylic acid, 2-(1,1-dimethylethyl) 1-methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2106477-57-8.png)
CAS RN: 2106477-57-8
2-Azabicyclo[4.1.0]heptane-1,2-dicarboxylic acid, 2-(1,1-dimethylethyl) 1-methyl ester
- Product code: SSC-100372
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 | Beijing | Inquiry |
2106477-57-8 / 2-O-tert-butyl 1-O-methyl 2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
Basic Information
CAS
2106477-57-8
Multi CAS
No
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CC(C)(C)OC(=O)N1CCCC2C1(C2)C(=O)OC
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-7-5-6-9-8-13(9,14)10(15)17-4/h9H,5-8H2,1-4H3
InChIKey
MTYIZWZZJUYXRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.03
TPSA
55.84
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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