CAS RN: 1224927-63-2
tert-butyl 2-(6-bromo-2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250823 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1224927-63-2
- Purity/Analytical Methods: >99.0%
1224927-63-2 / tert-butyl 2-(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)acetate
Basic Information
CAS
1224927-63-2
Multi CAS
No
Molecular Formula
C15H18BrNO3
Molecular Weight
340.210000
Exact Mass
339.047010
SMILES
CC(C)(C)OC(=O)CN1C(=O)CCC2=C1C=CC(=C2)Br
InChI
InChI=1S/C15H18BrNO3/c1-15(2,3)20-14(19)9-17-12-6-5-11(16)8-10(12)4-7-13(17)18/h5-6,8H,4,7,9H2,1-3H3
InChIKey
FHVGZKJWHYJCCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
80.66
TPSA
46.61
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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