1-(4-aminopiperidin-1-yl)-2-methoxyethan-1-one hydrochloride

• ChemBase ID: 258547
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: N1(C(=O)COC)CCC(CC1)N.Cl
• Canonical SMILES: COCC(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-12-6-8(11)10-4-2-7(9)3-5-10;/h7H,2-6,9H2,1H3;1H
• InChIKey: DABZCYDGCZVEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-2-methoxyethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-2-methoxyethanone hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-2-methoxyethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD11802521
• PubChem SID: 164314457
• PubChem CID: 42937265

CALCULATED PROPERTIES

• Acid pKa: 19.83616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5637064
• LogD (pH = 7.4): -3.9947727
• Log P: -1.54588
• Molar Refractivity: 46.0945 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -1.683

Product Information

• Purity: 95%