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

• ChemBase ID: 17765
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(=O)O)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1CC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-8-5-3-4-6-10(8)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: RYTJAZFEWYEBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2-ethylpiperidin-1-yl)acetic acid
• Synonyms: (2-Ethyl-piperidin-1-yl)-acetic acid; (2-ethyl-1-piperidinyl)acetic acid

Database IDs

• CAS Number: 878431-25-5
• MDL Number: MFCD07186354
• PubChem SID: 160981072
• PubChem CID: 3164600

CALCULATED PROPERTIES

• Acid pKa: 2.0268095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2731007
• LogD (pH = 7.4): -1.2731689
• Log P: -1.273023
• Molar Refractivity: 47.1575 cm^3
• Polarizability: 18.621471 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