CAS RN: 1202800-72-3
4-BENZYL 1-TERT-BUTYL 2-(AMINOMETHYL)PIPERAZINE-1,4-DICARBOXYLATE
- Product code: SSC-021146
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 | Beijing | Inquiry |
1202800-72-3 / 4-O-benzyl 1-O-tert-butyl 2-(aminomethyl)piperazine-1,4-dicarboxylate
4-BENZYL 1-TERT-BUTYL 2-(AMINOMETHYL)PIPERAZINE-1,4-DICARBOXYLATE | MFCD29921226 | 4-Benzyl 1-(tert-butyl) 2-(aminomethyl)piperazine-1,4-dicarboxylate
Basic Information
CAS
1202800-72-3
Multi CAS
No
Molecular Formula
C18H27N3O4
Molecular Weight
349.400000
Exact Mass
349.200156
SMILES
CC(C)(C)OC(=O)N1CCN(CC1CN)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-9-20(12-15(21)11-19)16(22)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3
InChIKey
HCTLIWDKRMAKAI-UHFFFAOYSA-N
Synonyms
4-BENZYL 1-TERT-BUTYL 2-(AMINOMETHYL)PIPERAZINE-1,4-DICARBOXYLATE
MFCD29921226
4-Benzyl 1-(tert-butyl) 2-(aminomethyl)piperazine-1,4-dicarboxylate
4-Cbz-1-Boc-2-piperazinemethanamine
4-O-benzyl 1-O-tert-butyl 2-(aminomethyl)piperazine-1,4-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.98
TPSA
85.1
LogP / Solubility
WLOGP
2.2
MLOGP
1.96
XLogP3
1.4
Consensus LogP
1.85
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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