2-(azetidin-3-yloxy)-1,3-thiazole dihydrochloride

• ChemBase ID: 269886
• Molecular Formular: C6H10Cl2N2OS
• Molecular Mass: 229.1274
• Monoisotopic Mass: 227.98908931
• SMILES: c1(nccs1)OC1CNC1.Cl.Cl
• Canonical SMILES: N1CC(C1)Oc1nccs1.Cl.Cl
• InChI: InChI=1S/C6H8N2OS.2ClH/c1-2-10-6(8-1)9-5-3-7-4-5;;/h1-2,5,7H,3-4H2;2*1H
• InChIKey: JJCMJHBDJLYNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)-1,3-thiazole dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yloxy)-1,3-thiazole dihydrochloride
• Synonyms: 2-(azetidin-3-yloxy)-1,3-thiazole dihydrochloride

Database IDs

• MDL Number: MFCD17167167
• PubChem SID: 164325796
• PubChem CID: 50988283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.043495
• LogD (pH = 7.4): -0.3411098
• Log P: 0.6824561
• Molar Refractivity: 37.6285 cm^3
• Polarizability: 15.161687 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%