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CAS 2089652-13-9 ethyl 8-bromo-1,6-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 2089652-13-9

ethyl 8-bromo-1,6-naphthyridine-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2089652-13-9
  • Purity/Analytical Methods: >99.0%
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2089652-13-9 / ethyl 8-bromo-1,6-naphthyridine-3-carboxylate

Standard CAS: 2089652-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089652-13-9
Multi CAS
No
Molecular Formula
C11H9BrN2O2
Molecular Weight
281.100000
Exact Mass
279.984740
SMILES
CCOC(=O)C1=CN=C2C(=C1)C=NC=C2Br
InChI
InChI=1S/C11H9BrN2O2/c1-2-16-11(15)8-3-7-4-13-6-9(12)10(7)14-5-8/h3-6H,2H2,1H3
InChIKey
KLGMPPDBSSRDNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.19
TPSA
52.08

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2
Consensus LogP
2.28
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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