1-(pyrrolidin-3-yl)pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 48039
• Molecular Formular: C8H18Cl2N2O
• Molecular Mass: 229.14732
• Monoisotopic Mass: 228.07961857
• SMILES: N1(CC(CC1)O)C1CCNC1.Cl.Cl
• Canonical SMILES: OC1CCN(C1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O.2ClH/c11-8-2-4-10(6-8)7-1-3-9-5-7;;/h7-9,11H,1-6H2;2*1H
• InChIKey: NMXZOJHWTLVCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-(3-Pyrrolidinyl)-3-pyrrolidinol dihydrochloride

Database IDs

• MDL Number: MFCD13561584
• PubChem SID: 162052802
• PubChem CID: 53407970

CALCULATED PROPERTIES

• Acid pKa: 14.846749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3904853
• LogD (pH = 7.4): -4.0460353
• Log P: -0.9679322
• Molar Refractivity: 44.138 cm^3
• Polarizability: 17.678791 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false