CAS RN: 1197995-33-7
4,4′,4”-triethoxycarbonyl-2,2′:6′,2”-terpyridine
Product Availability
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- Product code: starshine_CAS1197995-33-7
- Purity/Analytical Methods: >99.0%
1197995-33-7 / ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
Triethyl [2,2':6',2''-terpyridine]-4,4',4''-tricarboxylate | SCHEMBL2688111 | E10300
Basic Information
CAS
1197995-33-7
Multi CAS
No
Molecular Formula
C24H23N3O6
Molecular Weight
449.500000
Exact Mass
449.158685
SMILES
CCOC(=O)C1=CC(=NC=C1)C2=CC(=CC(=N2)C3=NC=CC(=C3)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C24H23N3O6/c1-4-31-22(28)15-7-9-25-18(11-15)20-13-17(24(30)33-6-3)14-21(27-20)19-12-16(8-10-26-19)23(29)32-5-2/h7-14H,4-6H2,1-3H3
InChIKey
FYAQSXVQMINJAC-UHFFFAOYSA-N
Synonyms
Triethyl [2,2':6',2''-terpyridine]-4,4',4''-tricarboxylate
SCHEMBL2688111
E10300
Triethyl[2,2':6',2''-terpyridine]-4,4',4''-tricarboxylate
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
118.57
TPSA
117.57
LogP / Solubility
WLOGP
3.74
MLOGP
3.32
XLogP3
2.8
Consensus LogP
3.29
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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