CAS RN: 1133115-74-8
1-BOC-4-(5-nitroquinolin-8-yl)piperazine
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.20260206 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1133115-74-8
- Purity/Analytical Methods: >99.0%
1133115-74-8 / tert-butyl 4-(5-nitroquinolin-8-yl)piperazine-1-carboxylate
1-BOC-4-(5-nitroquinolin-8-yl)piperazine | tert-Butyl 4-(5-nitroquinolin-8-yl)piperazine-1-carboxylate | MFCD11855892
Basic Information
CAS
1133115-74-8
Multi CAS
No
Molecular Formula
C18H22N4O4
Molecular Weight
358.400000
Exact Mass
358.164105
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)21-11-9-20(10-12-21)15-7-6-14(22(24)25)13-5-4-8-19-16(13)15/h4-8H,9-12H2,1-3H3
InChIKey
CGGFQFNDYKSSJB-UHFFFAOYSA-N
Synonyms
1-BOC-4-(5-nitroquinolin-8-yl)piperazine
tert-Butyl 4-(5-nitroquinolin-8-yl)piperazine-1-carboxylate
MFCD11855892
SCHEMBL28524484
SCHEMBL29741481
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
98.42
TPSA
88.81
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
2.8
Consensus LogP
2.95
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
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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