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

• ChemBase ID: 117030
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: n1oc(cc1C)CCO
• Canonical SMILES: Cc1cc(on1)CCO
• InChI: InChI=1S/C6H9NO2/c1-5-4-6(2-3-8)9-7-5/h4,8H,2-3H2,1H3
• InChIKey: CSLLGOLBQFQBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091978
• PubChem SID: 162101902
• PubChem CID: 52903771

CALCULATED PROPERTIES

• Acid pKa: 15.442158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31827036
• LogD (pH = 7.4): -0.31822807
• Log P: -0.31822753
• Molar Refractivity: 33.6503 cm^3
• Polarizability: 12.3472595 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.239

Product Information

• Purity: 95%