1-(2-aminoethyl)piperidin-4-ol dihydrochloride

• ChemBase ID: 19053
• Molecular Formular: C7H18Cl2N2O
• Molecular Mass: 217.13662
• Monoisotopic Mass: 216.07961857
• SMILES: N1(CCC(CC1)O)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCC(CC1)O.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c8-3-6-9-4-1-7(10)2-5-9;;/h7,10H,1-6,8H2;2*1H
• InChIKey: PTVCQOBFIIVVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)piperidin-4-ol dihydrochloride
• Synonyms: 1-(2-Amino-ethyl)-piperidin-4-ol dihydrochloride

Database IDs

• CAS Number: 110484-18-9
• MDL Number: MFCD10687123
• PubChem SID: 160982360
• PubChem CID: 14099886

CALCULATED PROPERTIES

• Acid pKa: 15.179288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.5713663
• LogD (pH = 7.4): -3.4305131
• Log P: -1.2887547
• Molar Refractivity: 41.6622 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false