3-(3-methyl-1,2-oxazol-5-yl)propyl methanesulfonate

• ChemBase ID: 116466
• Molecular Formular: C8H13NO4S
• Molecular Mass: 219.25812
• Monoisotopic Mass: 219.0565289
• SMILES: S(=O)(=O)(OCCCc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CCCOS(=O)(=O)C
• InChI: InChI=1S/C8H13NO4S/c1-7-6-8(13-9-7)4-3-5-12-14(2,10)11/h6H,3-5H2,1-2H3
• InChIKey: GLGXSOYPGQBOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2-oxazol-5-yl)propyl methanesulfonate
• IUPAC Traditional name: 3-(3-methyl-1,2-oxazol-5-yl)propyl methanesulfonate
• Synonyms: 3-(3-Methyl-5-isoxazolyl)propyl methanesulfonate

Database IDs

• MDL Number: MFCD16653018
• PubChem SID: 162101591
• PubChem CID: 33678486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13529405
• LogD (pH = 7.4): 0.13529931
• Log P: 0.13529937
• Molar Refractivity: 51.0474 cm^3
• Polarizability: 20.439663 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.677

Product Information

• Purity: 95+%