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

• ChemBase ID: 62178
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: C1(C(=O)O)(Cc2c(c3cnccc3)cccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)Cc1ccccc1c1cccnc1
• InChI: InChI=1S/C18H19NO3/c20-17(21)18(7-10-22-11-8-18)12-14-4-1-2-6-16(14)15-5-3-9-19-13-15/h1-6,9,13H,7-8,10-12H2,(H,20,21)
• InChIKey: AQSAYUUZNZPABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381458
• PubChem SID: 162027917
• PubChem CID: 66509677

CALCULATED PROPERTIES

• Polarizability: 33.744408 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1981072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5885549
• LogD (pH = 7.4): -0.11596509
• Log P: 1.9275497
• Molar Refractivity: 83.5707 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false