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

• ChemBase ID: 48154
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(CC2CNCC2)CC(CC1)O.Cl.Cl
• Canonical SMILES: OC1CCN(C1)CC1CNCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c12-9-2-4-11(7-9)6-8-1-3-10-5-8;;/h8-10,12H,1-7H2;2*1H
• InChIKey: DXYDSIGDVKQGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-(3-Pyrrolidinylmethyl)-3-pyrrolidinol dihydrochloride

Database IDs

• CAS Number: 1219961-32-6
• MDL Number: MFCD13561694
• PubChem SID: 162052917
• PubChem CID: 54759039

CALCULATED PROPERTIES

• Acid pKa: 14.847699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.873752
• LogD (pH = 7.4): -5.034511
• Log P: -0.8503837
• Molar Refractivity: 49.1216 cm^3
• Polarizability: 19.520456 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false