CAS RN: 247058-06-6
Methyl 2,2′:6′,2”-Terpyridine-4′-carboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: ICTM2464
- Purity/Analytical Methods: >98.0%(HPLC)
247058-06-6 / methyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
Basic Information
CAS
247058-06-6
Multi CAS
No
Molecular Formula
C17H13N3O2
Molecular Weight
291.300000
Exact Mass
291.100777
SMILES
COC(=O)C1=CC(=NC(=C1)C2=CC=CC=N2)C3=CC=CC=N3
InChI
InChI=1S/C17H13N3O2/c1-22-17(21)12-10-15(13-6-2-4-8-18-13)20-16(11-12)14-7-3-5-9-19-14/h2-11H,1H3
InChIKey
GEXSUZVSFVGSMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
82.04
TPSA
64.97
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2
Consensus LogP
2.54
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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