ethyl 2-(piperidin-3-yl)acetate

• ChemBase ID: 50448
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(CC1CNCCC1)OCC
• Canonical SMILES: CCOC(=O)CC1CCCNC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h8,10H,2-7H2,1H3
• InChIKey: RJFIWCWTENIBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(piperidin-3-yl)acetate
• Synonyms: Ethyl 2-(3-piperidinyl)acetate; ethyl piperidin-3-ylacetate hydrochloride; 3-(2-Ethoxy-2-oxoethyl)piperidine; Ethyl (piperidin-3-yl)acetate; Ethyl 2-(piperidin-3-yl)acetate

Database IDs

• CAS Number: 64995-88-6
• MDL Number: MFCD08059314; MFCD03412125
• PubChem SID: 162055211
• PubChem CID: 2760464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.557605
• LogD (pH = 7.4): -1.7101709
• Log P: 0.6494894
• Molar Refractivity: 47.0911 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.916

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Salt Data: HCl