CAS 886851-55-4|3-Carboxy-6-[(tetrahydro-2H-pyran-4-yl)oxy]pyridine|6-[(Tetrahydro-2H-pyran-4-yl)oxy]nicotinic acid 97%|4-[(5-Carboxypyridin-2-yl)oxy]tetrahydro-2H-pyran|6-(oxan-4-yloxy)pyridine-3-c...

General Information

Structure

Molecular Formula

C₁₁H₁₃NO₄

Molecular Mass

223.22522

Exact Mass

223.0844579

Charge

InChI

InChI=1S/C11H13NO4/c13-11(14)8-1-2-10(12-7-8)16-9-3-5-15-6-4-9/h1-2,7,9H,3-6H2,(H,13,14)

InChIKey

OLOSQIMMFCSJHD-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(nc1)OC1CCOCC1

Isomeric Smiles

n1cc(ccc1OC1CCOCC1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.7707691

H Acceptors

H Donor

LogD (pH = 5.5)

-0.9231245

LogD (pH = 7.4)

-2.466149

Log P

0.8111287

Molar Refractivity

56.4095

Polarizability

21.683432

Polar Surface Area

68.65

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Carboxy-6-[(tetrahydro-2H-pyran-4-yl)oxy]pyridine6-[(Tetrahydro-2H-pyran-4-yl)oxy]nicotinic acid 97%4-[(5-Carboxypyridin-2-yl)oxy]tetrahydro-2H-pyran6-[(Tetrahydro-2H-pyran-4-yl)oxy]pyridine-3-carboxylic acid6-(tetrahydropyran-4-yloxy)nicotinic acid

IUPAC Traditional name

6-(oxan-4-yloxy)pyridine-3-carboxylic acid

IUPAC name

6-(oxan-4-yloxy)pyridine-3-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

886851-55-4

MDL Number

MFCD09258833

PubChem SID

162040821