[1-(2-aminoethyl)piperidin-4-yl]methanol dihydrochloride

• ChemBase ID: 273109
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: N1(CCC(CC1)CO)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCC(CC1)CO.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c9-3-6-10-4-1-8(7-11)2-5-10;;/h8,11H,1-7,9H2;2*1H
• InChIKey: PVQNFMWISGZVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminoethyl)piperidin-4-yl]methanol dihydrochloride
• IUPAC Traditional name: [1-(2-aminoethyl)piperidin-4-yl]methanol dihydrochloride
• Synonyms: [1-(2-aminoethyl)piperidin-4-yl]methanol dihydrochloride

Database IDs

• MDL Number: MFCD18483266
• PubChem SID: 164329019
• PubChem CID: 54592749

CALCULATED PROPERTIES

• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2135243
• LogD (pH = 7.4): -3.018513
• Log P: -0.828154
• Molar Refractivity: 46.4802 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%