1-(but-3-yn-1-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 278179
• Molecular Formular: C9H18Cl2N2
• Molecular Mass: 225.15862
• Monoisotopic Mass: 224.08470395
• SMILES: C(#C)CCN1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CCC#C.Cl.Cl
• InChI: InChI=1S/C9H16N2.2ClH/c1-2-3-6-11-7-4-9(10)5-8-11;;/h1,9H,3-8,10H2;2*1H
• InChIKey: SRKZLBUKVUJZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-yn-1-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(but-3-yn-1-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(but-3-yn-1-yl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD19982525
• PubChem SID: 164334089
• PubChem CID: 54594848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.809854
• LogD (pH = 7.4): -3.7316768
• Log P: -0.08190849
• Molar Refractivity: 47.7051 cm^3
• Polarizability: 18.55184 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.197

Product Information

• Purity: 95%