![CAS 688790-06-9 exo-7-(tert-butoxycarbonyl)-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester racemate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/688790-06-9.gif)
CAS RN: 688790-06-9
exo-7-(tert-butoxycarbonyl)-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester racemate
- Product code: SSC-178544
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 |
688790-06-9 / 7-O-tert-butyl 2-O-methyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
Basic Information
CAS
688790-06-9
Multi CAS
Yes
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-8-5-6-10(14)9(7-8)11(15)17-4/h8-10H,5-7H2,1-4H3
InChIKey
ZBESKVIRYNQXCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.01
TPSA
55.84
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
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
5
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