1-nonylpiperidine-4-carboxylic acid

• ChemBase ID: 63818
• Molecular Formular: C15H29NO2
• Molecular Mass: 255.39626
• Monoisotopic Mass: 255.21982917
• SMILES: C(=O)(C1CCN(CC1)CCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-11-16-12-9-14(10-13-16)15(17)18/h14H,2-13H2,1H3,(H,17,18)
• InChIKey: COYJNOAKICGPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-nonylpiperidine-4-carboxylic acid
• Synonyms: 1-Nonylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 1156807-77-0
• MDL Number: MFCD12069720
• PubChem SID: 162029557
• PubChem CID: 43441430

CALCULATED PROPERTIES

• Acid pKa: 4.221641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0614762
• LogD (pH = 7.4): 1.0786126
• Log P: 1.0788996
• Molar Refractivity: 75.2486 cm^3
• Polarizability: 29.66387 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%