2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine

• ChemBase ID: 85843
• Molecular Formular: C10H18N2OS
• Molecular Mass: 214.32772
• Monoisotopic Mass: 214.11398421
• SMILES: o1c(ccc1CSCCN)CN(C)C
• Canonical SMILES: NCCSCc1ccc(o1)CN(C)C
• InChI: InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3
• InChIKey: JFGCGQJHMUYGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine
• Synonyms: 5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamine; 2-[[5-(Dimethylaminomethyl)-2-furanyl]methylthio]ethylamine; Ranitidine Impurity B; 2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethan-1-amine

Database IDs

• CAS Number: 66356-53-4
• MDL Number: MFCD00277202
• PubChem SID: 162072959
• PubChem CID: 162203

CALCULATED PROPERTIES

• LogD (pH = 5.5): -4.9842844
• LogD (pH = 7.4): -2.442669
• Log P: 0.5533425
• Molar Refractivity: 62.6716 cm^3
• Polarizability: 24.351645 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - R120005

2-[[5-(Dimethylaminomethyl)-2-furanyl]methylthio]ethylamine is an impurity of Ranitidine (R120000).

REFERENCES

• Evans, M., et al.: J. Pharm. Biomed. Anal., 7, 1 (1989)
• Plumb, R., et al.: Analyst., 130, 844 (1989)