![CAS 1204405-68-4 2-Boc-2,6-diazabicyclo[3.2.0]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1204405-68-4.gif)
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 | Shanghai | Inquiry |
1204405-68-4 / tert-butyl 2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
2-BOC-2,6-DIAZABICYCLO[3.2.0]HEPTANE | TERT-BUTYL 2,6-DIAZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE | MFCD14706878
Basic Information
CAS
1204405-68-4
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)(C)OC(=O)N1CCC2C1CN2
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-7-8(12)6-11-7/h7-8,11H,4-6H2,1-3H3
InChIKey
WFUBKOZDTGFCJO-UHFFFAOYSA-N
Synonyms
2-BOC-2,6-DIAZABICYCLO[3.2.0]HEPTANE
TERT-BUTYL 2,6-DIAZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
MFCD14706878
2,6-DIAZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
SCHEMBL3336534
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
53.14
TPSA
41.57
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.7
Consensus LogP
0.84
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.24
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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