CAS RN: 1163126-69-9
3-Bromo-4-(1-Boc-piperizin-4-yl)nitrobenzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250504 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1163126-69-9
- Purity/Analytical Methods: >99.0%
1163126-69-9 / tert-butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate
tert-Butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate | 1-(4-BOC-piperazino)-2-bromo-4-nitrobenzene | MFCD11042161
Basic Information
CAS
1163126-69-9
Multi CAS
No
Molecular Formula
C15H20BrN3O4
Molecular Weight
386.240000
Exact Mass
385.063720
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
InChIKey
WUXKCMOKDQYLPF-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate
1-(4-BOC-piperazino)-2-bromo-4-nitrobenzene
MFCD11042161
1-Piperazinecarboxylic acid, 4-(2-bromo-4-nitrophenyl)-, 1,1-dimethylethyl ester
SCHEMBL4002221
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
90.82
TPSA
75.92
LogP / Solubility
WLOGP
3.41
MLOGP
3.03
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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