![CAS 2173991-80-3 tert-butyl N-({2-azaspiro[3.3]heptan-6-yl}methyl)carbamate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173991-80-3.png)
CAS RN: 2173991-80-3
tert-butyl N-({2-azaspiro[3.3]heptan-6-yl}methyl)carbamate hydrochloride
- Product code: SSC-104926
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: ＞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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2173991-80-3 / tert-butyl N-(2-azaspiro[3.3]heptan-6-ylmethyl)carbamate;hydrochloride
Basic Information
CAS
2173991-80-3
Multi CAS
No
Molecular Formula
C12H23ClN2O2
Molecular Weight
262.770000
Exact Mass
262.144806
SMILES
CC(C)(C)OC(=O)NCC1CC2(C1)CNC2.Cl
InChI
InChI=1S/C12H22N2O2.ClH/c1-11(2,3)16-10(15)14-6-9-4-12(5-9)7-13-8-12;/h9,13H,4-8H2,1-3H3,(H,14,15);1H
InChIKey
AVJKEXJXXNZLNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.51
TPSA
50.36
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 2173991-85-8 tert-butyl 2-(2-aminoethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173991-85-8.png)
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