methyl 2-(piperidin-4-yl)acetate

• ChemBase ID: 37171
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(CC1CCNCC1)OC
• Canonical SMILES: COC(=O)CC1CCNCC1
• InChI: InChI=1S/C8H15NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h7,9H,2-6H2,1H3
• InChIKey: VOUIHMBRJVKANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(piperidin-4-yl)acetate
• Synonyms: Piperidin-4-yl-acetic acid methyl ester; methyl 2-(piperidin-4-yl)acetate; Methyl piperidin-4-ylacetate

Database IDs

• CAS Number: 168986-49-0
• MDL Number: MFCD04115353
• PubChem SID: 161000478
• PubChem CID: 1515259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.016832
• LogD (pH = 7.4): -2.5597517
• Log P: 0.21472771
• Molar Refractivity: 42.4195 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%