1-(piperidin-4-yl)pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 48011
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(CC(CC1)O)C1CCNCC1.Cl.Cl
• Canonical SMILES: OC1CCN(C1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c12-9-3-6-11(7-9)8-1-4-10-5-2-8;;/h8-10,12H,1-7H2;2*1H
• InChIKey: QTMBSOSNZXXLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-(4-Piperidinyl)-3-pyrrolidinol dihydrochloride

Database IDs

• CAS Number: 1220019-95-3
• MDL Number: MFCD13561564
• PubChem SID: 162052774
• PubChem CID: 53408161

CALCULATED PROPERTIES

• Acid pKa: 14.847068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.7060485
• LogD (pH = 7.4): -4.5120044
• Log P: -0.9079725
• Molar Refractivity: 49.0034 cm^3
• Polarizability: 19.520456 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