CAS RN: 1141011-53-1
DIISOBUTYL 2,2-BIPYRIDINE-4,4-DICARBOXYLATE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1141011-53-1
- Purity/Analytical Methods: >99.0%
1141011-53-1 / 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
diisobutyl 2,2'-bipyridine-4,4'-dicarboxylate | Diisobutyl [2,2'-bipyridine]-4,4'-dicarboxylate | SCHEMBL22285883
Basic Information
CAS
1141011-53-1
Multi CAS
No
Molecular Formula
C20H24N2O4
Molecular Weight
356.400000
Exact Mass
356.173607
SMILES
CC(C)COC(=O)C1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)OCC(C)C
InChI
InChI=1S/C20H24N2O4/c1-13(2)11-25-19(23)15-5-7-21-17(9-15)18-10-16(6-8-22-18)20(24)26-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3
InChIKey
HAJMXMJHEZUCJW-UHFFFAOYSA-N
Synonyms
diisobutyl 2,2'-bipyridine-4,4'-dicarboxylate
Diisobutyl [2,2'-bipyridine]-4,4'-dicarboxylate
SCHEMBL22285883
SCHEMBL30180575
E10014
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
97.71
TPSA
78.38
LogP / Solubility
WLOGP
3.77
MLOGP
3.34
XLogP3
3.8
Consensus LogP
3.64
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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