![CAS 2089649-86-3 3-methyl-3,6-diazabicyclo[3.1.1]heptane dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2089649-86-3.png)
CAS RN: 2089649-86-3
3-methyl-3,6-diazabicyclo[3.1.1]heptane dihydrochloride
- Product code: SSC-098355
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2089649-86-3 / 3-methyl-3,6-diazabicyclo[3.1.1]heptane;dihydrochloride
Basic Information
CAS
2089649-86-3
Multi CAS
No
Molecular Formula
C6H14Cl2N2
Molecular Weight
185.090000
Exact Mass
184.053404
SMILES
CN1CC2CC(C1)N2.Cl.Cl
InChI
InChI=1S/C6H12N2.2ClH/c1-8-3-5-2-6(4-8)7-5;;/h5-7H,2-4H2,1H3;2*1H
InChIKey
LTJJMBQYCGDMHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.32
TPSA
15.27
LogP / Solubility
WLOGP
0.51
MLOGP
0.44
XLogP3
0.51
Consensus LogP
0.49
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 2089649-97-6 tert-butyl 5,5-dioxo-4-oxa-5λ-thia-6-azaspiro[2.4]heptane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2089649-97-6.png)
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