(piperidin-2-yl)phosphonic acid

• ChemBase ID: 182541
• Molecular Formular: C5H12NO3P
• Molecular Mass: 165.127441
• Monoisotopic Mass: 165.05547988
• SMILES: P(=O)(C1NCCCC1)(O)O
• Canonical SMILES: OP(=O)(C1CCCCN1)O
• InChI: InChI=1S/C5H12NO3P/c7-10(8,9)5-3-1-2-4-6-5/h5-6H,1-4H2,(H2,7,8,9)
• InChIKey: LEJHSTQMBAEWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-2-yl)phosphonic acid
• IUPAC Traditional name: piperidin-2-ylphosphonic acid

Database IDs

• PubChem SID: 164238451
• PubChem CID: 2785326

CALCULATED PROPERTIES

• Acid pKa: -0.641228
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9685264
• LogD (pH = 7.4): -2.68506
• Log P: -1.9437943
• Molar Refractivity: 37.3572 cm^3
• Polarizability: 15.038169 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds