1-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 50913
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(=O)O)CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-9-5-3-4-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: AUAARCSKNLPQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-ethylpiperidine-3-carboxylic acid; 1-Ethyl-piperidine-3-carboxylic acid

Database IDs

• CAS Number: 861071-98-9
• MDL Number: MFCD08059311
• PubChem SID: 162055676
• PubChem CID: 22056640

CALCULATED PROPERTIES

• Acid pKa: 3.8739703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9623264
• LogD (pH = 7.4): -1.9551017
• Log P: -1.9546018
• Molar Refractivity: 42.9646 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