1-(3-aminopropyl)piperidin-4-ol dihydrochloride

• ChemBase ID: 261218
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: N1(CCC(CC1)O)CCCN.Cl.Cl
• Canonical SMILES: NCCCN1CCC(CC1)O.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c9-4-1-5-10-6-2-8(11)3-7-10;;/h8,11H,1-7,9H2;2*1H
• InChIKey: DPJKYAKTKDWSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)piperidin-4-ol dihydrochloride
• Synonyms: 1-(3-aminopropyl)piperidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD12912819
• PubChem SID: 164317128
• PubChem CID: 45791739

CALCULATED PROPERTIES

• Acid pKa: 15.179295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.013012
• LogD (pH = 7.4): -4.82617
• Log P: -1.228795
• Molar Refractivity: 46.5276 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

• Hydrophobicity(logP): -0.974

Product Information

• Purity: 95%