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CAS 71082-34-3 AURORA 17729 molecular structure lightbox
CAS RN: 71082-34-3

AURORA 17729

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS71082-34-3
  • Purity/Analytical Methods: >99.0%
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71082-34-3 / ethyl 8-methoxy-4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 71082-34-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71082-34-3
Multi CAS
Yes
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
InChI
InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-14-11-8(12(9)15)5-4-6-10(11)17-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
HCYNWEIHLHVPEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.08
TPSA
68.39

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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