1-(4-aminopiperidin-1-yl)prop-2-en-1-one hydrochloride

• ChemBase ID: 263595
• Molecular Formular: C8H15ClN2O
• Molecular Mass: 190.6705
• Monoisotopic Mass: 190.08729079
• SMILES: N1(C(=O)C=C)CCC(CC1)N.Cl
• Canonical SMILES: C=CC(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c1-2-8(11)10-5-3-7(9)4-6-10;/h2,7H,1,3-6,9H2;1H
• InChIKey: NVBAHOIEYIHVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196130
• PubChem SID: 164319505
• PubChem CID: 45792382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.633402
• LogD (pH = 7.4): -3.0643516
• Log P: -0.6154654
• Molar Refractivity: 44.2888 cm^3
• Polarizability: 17.228497 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.961

Product Information

• Purity: 95%