1-(3-methyl-1,2-oxazol-5-yl)ethan-1-ol

• ChemBase ID: 286881
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: CC(O)c1cc(C)no1
• Canonical SMILES: Cc1noc(c1)C(O)C
• InChI: InChI=1S/C6H9NO2/c1-4-3-6(5(2)8)9-7-4/h3,5,8H,1-2H3
• InChIKey: QLOCZOGQZFCJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,2-oxazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 1-(3-methyl-1,2-oxazol-5-yl)ethanol
• Synonyms: 1-(3-Methylisoxazol-5-yl)ethanol

Database IDs

• CAS Number: 71502-43-7
• PubChem SID: 180672412
• PubChem CID: 12920223

CALCULATED PROPERTIES

• Acid pKa: 13.3800955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.038384143
• LogD (pH = 7.4): 0.038387265
• Log P: 0.038387764
• Molar Refractivity: 33.2037 cm^3
• Polarizability: 12.416874 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%