CAS RN: 927608-11-5
Tert-Butyl 4-(2-Chloro-4-Nitrobenzoyl)Piperazine-1-Carboxylate
- Product code: SSC-206550
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 | Hong Kong | Inquiry |
927608-11-5 / tert-butyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate
Basic Information
CAS
927608-11-5
Multi CAS
No
Molecular Formula
C16H20CLN3O5
Molecular Weight
369.800000
Exact Mass
369.109148
InChI
InChI=1S/C16H20ClN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-5-4-11(20(23)24)10-13(12)17/h4-5,10H,6-9H2,1-3H3
InChIKey
TUYKLKQDGWYLOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
91.82
TPSA
92.99
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
Yes
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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