CAS RN: 52816-56-5
1,6-Naphthyridine-3-carboxylic acid, 1,2-dihydro-2-oxo-, ethyl ester
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS52816-56-5
- Purity/Analytical Methods: >99.0%
52816-56-5 / ethyl 2-oxo-1H-1,6-naphthyridine-3-carboxylate
Basic Information
CAS
52816-56-5
Multi CAS
Yes
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
InChI
InChI=1S/C11H10N2O3/c1-2-16-11(15)8-5-7-6-12-4-3-9(7)13-10(8)14/h3-6H,2H2,1H3,(H,13,14)
InChIKey
QDGMMKGDODELDC-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
H-bond donors
1
Molar refractivity
58.32
TPSA
72.05
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.7
Consensus LogP
0.92
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
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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3-ACETYL-1,6-NAPHTHYRIDIN-2(1H)-ONE
- CAS RN: 52816-63-4
- Product Code: starshine_CAS52816-63-4
- Purity/Analytical method: >99.0%
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