diethyl (pyridin-2-ylmethyl)phosphonate

• ChemBase ID: 270669
• Molecular Formular: C10H16NO3P
• Molecular Mass: 229.212701
• Monoisotopic Mass: 229.08678001
• SMILES: P(=O)(Cc1ncccc1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccccn1)OCC
• InChI: InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: LJIHMNONXSBZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (pyridin-2-ylmethyl)phosphonate
• IUPAC Traditional name: diethyl pyridin-2-ylmethylphosphonate
• Synonyms: diethyl (pyridin-2-ylmethyl)phosphonate

Database IDs

• MDL Number: MFCD01706176
• PubChem SID: 164326579
• PubChem CID: 217993

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2983398
• LogD (pH = 7.4): 1.3176771
• Log P: 1.3179297
• Molar Refractivity: 57.9447 cm^3
• Polarizability: 23.32998 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%