2-{[(5-{[bis(2H3)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 177364
• Molecular Formular: C10H18N2OS
• Molecular Mass: 214.32772
• Monoisotopic Mass: 214.11398421
• SMILES: c1(ccc(o1)CSCCN)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-{[bis(^2H₃)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(5-{[bis(^2H₃)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethanamine
• Synonyms: 5-[[(2-Aminoethyl)thio]methyl]-N,N-(dimethyl-d6)-2-furanmethanamine; 2-[[5-(Dimethylamino-d6-methyl)-2-furanyl]methylthio]ethylamine; Ranitidine-d6 Impurity B

Database IDs

• PubChem SID: 164233274
• PubChem CID: 46782859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.9842844
• LogD (pH = 7.4): -2.442669
• Log P: 0.5533425
• Molar Refractivity: 62.6716 cm^3
• Polarizability: 24.351656 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R120007

2-[[5-(Dimethylamino-d6-methyl)-2-furanyl]methylthio]ethylamineis a labelled impurity of Ranitidine (R120000).