1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-ol hydrochloride

• ChemBase ID: 167553
• Molecular Formular: C13H27ClN2O
• Molecular Mass: 262.81928
• Monoisotopic Mass: 262.18119117
• SMILES: C1CC(N(C1)C)CC(C[C@@H]1CCCN1C)O.Cl
• Canonical SMILES: OC(CC1CCCN1C)C[C@@H]1CCCN1C.Cl
• InChI: InChI=1S/C13H26N2O.ClH/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2;/h11-13,16H,3-10H2,1-2H3;1H/t11-,12?,13?;/m0./s1
• InChIKey: IJJCWUKOYSWPHM-ICHLHHFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-ol hydrochloride
• Synonyms: meso-Dihydrocuscohygrine Hydrochloride; 1-Methyl-α-[(1-methyl-2-pyrrolidinyl)methyl]-2-pyrrolidineethanol Hydrochloride; Dihydrocuscohygrine Hydrochloride

Database IDs

• CAS Number: 80408-56-6+80408-55-5
• PubChem SID: 162261686
• PubChem CID: 71316143

CALCULATED PROPERTIES

• Acid pKa: 15.160843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.9620686
• LogD (pH = 7.4): -3.2017279
• Log P: 0.62952757
• Molar Refractivity: 68.1229 cm^3
• Polarizability: 26.893944 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D448830

pro-pro-(s) Dihydrocuscohygrine and pro-pro-(r) Dihydrocuscohygrine mixture. Cuscohygrine (C845000) derivative. An alkaloid compound found in Convolvulus lanatus.

REFERENCES

• El-Shazly, A. et al.: J. Bioscienc. 63, 321 (2008)