methyl 4-{[2-(pyridin-3-yl)phenyl]methyl}oxane-4-carboxylate

• ChemBase ID: 62246
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C1(C(=O)OC)(Cc2c(c3cnccc3)cccc2)CCOCC1
• Canonical SMILES: COC(=O)C1(CCOCC1)Cc1ccccc1c1cccnc1
• InChI: InChI=1S/C19H21NO3/c1-22-18(21)19(8-11-23-12-9-19)13-15-5-2-3-7-17(15)16-6-4-10-20-14-16/h2-7,10,14H,8-9,11-13H2,1H3
• InChIKey: FNNKZAOSTGFTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(pyridin-3-yl)phenyl]methyl}oxane-4-carboxylate
• IUPAC Traditional name: methyl 4-{[2-(pyridin-3-yl)phenyl]methyl}oxane-4-carboxylate
• Synonyms: 4-(2-Pyridin-3-yl-benzyl)-tetrahydro-pyran-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD21605869
• PubChem SID: 162027985
• PubChem CID: 66509286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.849643
• LogD (pH = 7.4): 2.9067028
• Log P: 2.907494
• Molar Refractivity: 88.3398 cm^3
• Polarizability: 35.848648 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false