2-(2-ethylpiperidin-1-yl)propanoic acid

• ChemBase ID: 25179
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(C(C(=O)O)C)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(C(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-3-9-6-4-5-7-11(9)8(2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
• InChIKey: XMCZWDMTMFJNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-ethylpiperidin-1-yl)propanoic acid
• Synonyms: 2-(2-Ethylpiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09704840
• PubChem SID: 160988486
• PubChem CID: 20985444

CALCULATED PROPERTIES

• Acid pKa: 2.052836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7044708
• LogD (pH = 7.4): -0.7044411
• Log P: -0.70438415
• Molar Refractivity: 51.6514 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false