![CAS 799279-81-5 3,6-Diazabicyclo[3.2.0]heptane-6-carboxylic acid, 1,1-diMethylethyl ester, (1R,5S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/799279-81-5.gif)
CAS RN: 799279-81-5
3,6-Diazabicyclo[3.2.0]heptane-6-carboxylic acid, 1,1-diMethylethyl ester, (1R,5S)-
- Product code: SSC-188938
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
799279-81-5 / tert-butyl (1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
Basic Information
CAS
799279-81-5
Multi CAS
Yes
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-11-5-8(7)12/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKey
YPCQQZHIBTVQAB-HTQZYQBOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.09
TPSA
41.57
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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