2-(1-ethylpiperidin-4-yl)acetic acid

• ChemBase ID: 30840
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(CC(=O)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: DDHNVBMJTWHLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (1-ethylpiperidin-4-yl)acetic acid
• Synonyms: (1-ethylpiperidin-4-yl)acetic acid; (1-Ethyl-piperidin-4-yl)-acetic acid

Database IDs

• CAS Number: 915922-85-9
• MDL Number: MFCD08059874
• PubChem SID: 160994147
• PubChem CID: 18918276

CALCULATED PROPERTIES

• Acid pKa: 4.5275235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.953946
• LogD (pH = 7.4): -1.922008
• Log P: -1.9203986
• Molar Refractivity: 47.6937 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