![CAS 2168970-99-6 1-({[(tert-butoxy)carbonyl]amino}methyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2168970-99-6.png)
CAS RN: 2168970-99-6
1-({[(tert-butoxy)carbonyl]amino}methyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
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.20250825 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: SSC-104296
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2168970-99-6 / 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Basic Information
CAS
2168970-99-6
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)(CO2)C(=O)O
InChI
InChI=1S/C12H19NO5/c1-10(2,3)18-9(16)13-6-12-4-11(5-12,7-17-12)8(14)15/h4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
OVUMQCYVKNOGOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.22
TPSA
84.86
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
0.3
Consensus LogP
0.82
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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