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CAS 117330-40-2 [2,2′-Bipyridine]-4,4′-dicarboxylic acid molecular structure lightbox
CAS RN: 117330-40-2

[2,2′-Bipyridine]-4,4′-dicarboxylic acid

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6 package records6 with current stock2 grade groups
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Batchno.20251010 100mg In stock Inquiry
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  • Product code: LINB888134
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117330-40-2 / methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate

Dimethyl 6,6'-dimethyl-[2,2'-bipyridine]-4,4'-dicarboxylate | methyl 2-(4-methoxycarbonyl-6-methylpyridin-2-yl)-6-methylpyridine-4-carboxylate | MFCD00233315

Standard CAS: 117330-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117330-40-2
Multi CAS
No
Molecular Formula
C16H16N2O4
Molecular Weight
300.310000
Exact Mass
300.111007
SMILES
CC1=CC(=CC(=N1)C2=NC(=CC(=C2)C(=O)OC)C)C(=O)OC
InChI
InChI=1S/C16H16N2O4/c1-9-5-11(15(19)21-3)7-13(17-9)14-8-12(16(20)22-4)6-10(2)18-14/h5-8H,1-4H3
InChIKey
AWRWHKJPAKPWLG-UHFFFAOYSA-N
Synonyms
Dimethyl 6,6'-dimethyl-[2,2'-bipyridine]-4,4'-dicarboxylate methyl 2-(4-methoxycarbonyl-6-methylpyridin-2-yl)-6-methylpyridine-4-carboxylate MFCD00233315 [2,2'-Bipyridine]-4,4'-dicarboxylic acid, 6,6'-dimethyl-, 4,4'-dimethyl ester [2,2'-Bipyridine]-4,4'-dicarboxylic acid, 6,6'-dimethyl-, dimethyl ester

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
79.62
TPSA
78.38

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-2.9

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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