1-(4-aminopiperidin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 266985
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CCC)CCC(CC1)N.Cl
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-2-3-9(12)11-6-4-8(10)5-7-11;/h8H,2-7,10H2,1H3;1H
• InChIKey: BPMRIRGZAJOFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)butan-1-one hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD16040110
• PubChem SID: 164322895
• PubChem CID: 47002890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2444823
• LogD (pH = 7.4): -2.6755471
• Log P: -0.22665389
• Molar Refractivity: 48.869 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.948

Product Information

• Purity: 95%