(furan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 55636
• Molecular Formular: C9H12Cl2N2OS
• Molecular Mass: 267.17538
• Monoisotopic Mass: 266.00473937
• SMILES: n1c(scc1)CNCc1occc1.Cl.Cl
• Canonical SMILES: c1coc(c1)CNCc1nccs1.Cl.Cl
• InChI: InChI=1S/C9H10N2OS.2ClH/c1-2-8(12-4-1)6-10-7-9-11-3-5-13-9;;/h1-5,10H,6-7H2;2*1H
• InChIKey: ITYBZKOKWBLNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: (furan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine dihydrochloride
• Synonyms: (2-Furylmethyl)(1,3-thiazol-2-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD18071255
• PubChem SID: 162060399
• PubChem CID: 56773667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2733429
• LogD (pH = 7.4): 1.0219177
• Log P: 1.0482737
• Molar Refractivity: 50.8449 cm^3
• Polarizability: 19.784414 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false