1-[4-(methylamino)piperidin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 70833
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C)N1CCC(CC1)NC.Cl
• Canonical SMILES: CNC1CCN(CC1)C(=O)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-7(11)10-5-3-8(9-2)4-6-10;/h8-9H,3-6H2,1-2H3;1H
• InChIKey: RZYHSUNFANHIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)piperidin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(methylamino)piperidin-1-yl]ethanone hydrochloride
• Synonyms: 1-(4-(Methylamino)piperidin-1-yl)ethanone hydrochloride

Database IDs

• CAS Number: 71879-46-4
• MDL Number: MFCD21604234
• PubChem SID: 162036542
• PubChem CID: 20569896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.171317
• LogD (pH = 7.4): -3.7299774
• Log P: -0.939178
• Molar Refractivity: 44.4157 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%