1-ethylpiperidine-4-carboxylic acid

• ChemBase ID: 50880
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(C1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: IDHMTYNXPJWISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-ethylpiperidine-4-carboxylic acid
• Synonyms: 1-ethylpiperidine-4-carboxylic acid; 1-Ethyl-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 90204-94-7
• MDL Number: MFCD09055179
• PubChem SID: 162055643
• PubChem CID: 18783773

CALCULATED PROPERTIES

• Acid pKa: 4.300095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1309223
• LogD (pH = 7.4): -2.111225
• Log P: -2.1104465
• Molar Refractivity: 43.1186 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false