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CAS 127448-21-9 ethyl 7-bromo-4-chloro-1,5-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 127448-21-9

ethyl 7-bromo-4-chloro-1,5-naphthyridine-3-carboxylate

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Batchno.20250711 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS127448-21-9
  • Purity/Analytical Methods: >99.0%
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127448-21-9 / ethyl 7-bromo-4-chloro-1,5-naphthyridine-3-carboxylate

Standard CAS: 127448-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127448-21-9
Multi CAS
No
Molecular Formula
C11H8BrClN2O2
Molecular Weight
315.550000
Exact Mass
313.945770
SMILES
CCOC(=O)C1=CN=C2C=C(C=NC2=C1Cl)Br
InChI
InChI=1S/C11H8BrClN2O2/c1-2-17-11(16)7-5-14-8-3-6(12)4-15-10(8)9(7)13/h3-5H,2H2,1H3
InChIKey
YQUQBOGNQIZCLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.2
TPSA
52.08

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

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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