methyl 2-(piperidin-4-yl)acetate hydrochloride

• ChemBase ID: 65474
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CC1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)CC1CCNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)6-7-2-4-9-5-3-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: ADBDFGZYGJGDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-4-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidin-4-yl)acetate hydrochloride
• Synonyms: Methyl piperidin-4-ylacetate hydrochloride; 4-(2-Methoxy-2-oxoethyl)piperidine hydrochloride; PIPERIDIN-4-YL-ACETIC ACID METHYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 81270-37-3; 168986-49-0
• MDL Number: MFCD09261419
• PubChem SID: 162031213
• PubChem CID: 18423605

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

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%