1-(pyrrolidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 48211
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(CC2NCCC2)CC(CC1)O.Cl.Cl
• Canonical SMILES: OC1CCN(C1)CC1CCCN1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c12-9-3-5-11(7-9)6-8-2-1-4-10-8;;/h8-10,12H,1-7H2;2*1H
• InChIKey: GTFBCZMZKCHKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-(2-Pyrrolidinylmethyl)-3-pyrrolidinol dihydrochloride

Database IDs

• MDL Number: MFCD13561751
• PubChem SID: 162052974
• PubChem CID: 56831763

CALCULATED PROPERTIES

• Acid pKa: 14.847322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1090913
• LogD (pH = 7.4): -3.634487
• Log P: -0.45056957
• Molar Refractivity: 48.7826 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