ethyl 6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 248039
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1(c2ncc(C(=O)OCC)cc2)CC(C1)O
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC(C1)O
• InChI: InChI=1S/C11H14N2O3/c1-2-16-11(15)8-3-4-10(12-5-8)13-6-9(14)7-13/h3-5,9,14H,2,6-7H2,1H3
• InChIKey: WFJVYAIBHDDKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD18308765
• PubChem SID: 164303949
• PubChem CID: 60248879

CALCULATED PROPERTIES

• Acid pKa: 14.76051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97903794
• LogD (pH = 7.4): 1.016006
• Log P: 1.0164998
• Molar Refractivity: 59.4106 cm^3
• Polarizability: 22.291338 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%