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

• ChemBase ID: 160145
• Molecular Formular: C9H16N2OS
• Molecular Mass: 200.30114
• Monoisotopic Mass: 200.09833414
• SMILES: c1(ccc(o1)CSCCN)CNC
• Canonical SMILES: CNCc1ccc(o1)CSCCN
• InChI: InChI=1S/C9H16N2OS/c1-11-6-8-2-3-9(12-8)7-13-5-4-10/h2-3,11H,4-7,10H2,1H3
• InChIKey: JRQYKULIUYUIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine
• Synonyms: 2-[[[5-(Methylamino)methyl-2-furanyl]methyl]thio]ethanamine; 5-[[(2-Aminoethyl)thio]methyl]-N-methyl-2-furanmethanamine

Database IDs

• CAS Number: 66356-54-5
• PubChem SID: 162254280
• PubChem CID: 20209492

CALCULATED PROPERTIES

• LogD (pH = 5.5): -5.528738
• LogD (pH = 7.4): -3.0464108
• Log P: 0.17029455
• Molar Refractivity: 57.3769 cm^3
• Polarizability: 22.508905 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Red Oil

DETAILS

Toronto Research Chemicals - A609530

Intermediate in the preparation of Ranitidine derivatives.