![CAS 671212-34-3 (2-[4-BENZYL-PIPERAZIN-1-YL]-2-OXO-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/671212-34-3.gif)
CAS RN: 671212-34-3
(2-[4-BENZYL-PIPERAZIN-1-YL]-2-OXO-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-176771
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
671212-34-3 / tert-butyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
Basic Information
CAS
671212-34-3
Multi CAS
Yes
Molecular Formula
C18H27N3O3
Molecular Weight
333.400000
Exact Mass
333.205242
InChI
InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)19-13-16(22)21-11-9-20(10-12-21)14-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,23)
InChIKey
QKFOEFYDUDKSJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.54
TPSA
61.88
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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