3-(4-aminopiperidin-1-yl)oxolan-2-one dihydrochloride

• ChemBase ID: 242227
• Molecular Formular: C9H18Cl2N2O2
• Molecular Mass: 257.15742
• Monoisotopic Mass: 256.07453319
• SMILES: N1(C2C(=O)OCC2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C1CCOC1=O.Cl.Cl
• InChI: InChI=1S/C9H16N2O2.2ClH/c10-7-1-4-11(5-2-7)8-3-6-13-9(8)12;;/h7-8H,1-6,10H2;2*1H
• InChIKey: AFUKRTSVFPHEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)oxolan-2-one dihydrochloride
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)oxolan-2-one dihydrochloride
• Synonyms: 3-(4-aminopiperidin-1-yl)oxolan-2-one dihydrochloride

Database IDs

• MDL Number: MFCD22566007
• PubChem SID: 164298137
• PubChem CID: 71756967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5412583
• LogD (pH = 7.4): -3.5975258
• Log P: -0.8743843
• Molar Refractivity: 48.8653 cm^3
• Polarizability: 19.678097 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.469

Product Information

• Purity: 95%