CAS RN: 1152111-14-2
(3S,5R)-tert-butyl 3,5-diMethylpiperazine-1-carboxylate
- Product code: SSC-014896
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 |
1152111-14-2 / tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
Tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate | RefChem:891838 | 825-251-0
Basic Information
CAS
1152111-14-2
Multi CAS
Yes
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
InChIKey
NUZXPHIQZUYMOR-DTORHVGOSA-N
Synonyms
Tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
RefChem:891838
825-251-0
(3R,5S)-rel-tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
cis-1-boc-3,5-dimethylpiperazine
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.87
TPSA
41.57
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.3
Consensus LogP
1.44
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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