(5-methyl-1,3-oxazol-2-yl)methyl acetate

• ChemBase ID: 242346
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: n1c(oc(c1)C)COC(=O)C
• Canonical SMILES: CC(=O)OCc1ncc(o1)C
• InChI: InChI=1S/C7H9NO3/c1-5-3-8-7(11-5)4-10-6(2)9/h3H,4H2,1-2H3
• InChIKey: ZAXHBOPNKYWBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3-oxazol-2-yl)methyl acetate
• IUPAC Traditional name: (5-methyl-1,3-oxazol-2-yl)methyl acetate
• Synonyms: (5-methyl-1,3-oxazol-2-yl)methyl acetate; (5-methyloxazol-2-yl)methyl acetate

Database IDs

• CAS Number: 888022-41-1
• MDL Number: MFCD11111631
• PubChem SID: 164298256
• PubChem CID: 53488039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13836238
• LogD (pH = 7.4): -0.13835941
• Log P: -0.13835938
• Molar Refractivity: 37.2115 cm^3
• Polarizability: 14.453667 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%; 98%