CAS RN: 1236060-43-7
tert-Butyl 7-nitro-3,4-dihydroquinoline-1(2H)-carboxylate
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.20250811 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1236060-43-7
- Purity/Analytical Methods: >99.0%
1236060-43-7 / tert-butyl 7-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
Basic Information
CAS
1236060-43-7
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CC(C)(C)OC(=O)N1CCCC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-4-5-10-6-7-11(16(18)19)9-12(10)15/h6-7,9H,4-5,8H2,1-3H3
InChIKey
GDVQRCJULOFJNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75
TPSA
72.68
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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