1-(2-butyl-1,3-benzoxazol-7-yl)ethan-1-one

• ChemBase ID: 42777
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: n1c(oc2c(C(=O)C)cccc12)CCCC
• Canonical SMILES: CCCCc1nc2c(o1)c(ccc2)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-3-4-8-12-14-11-7-5-6-10(9(2)15)13(11)16-12/h5-7H,3-4,8H2,1-2H3
• InChIKey: SJJLPAXTCWAKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-butyl-1,3-benzoxazol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-butyl-1,3-benzoxazol-7-yl)ethanone
• Synonyms: 1-(2-Butyl-1,3-benzoxazol-7-yl)-1-ethanone

Database IDs

• MDL Number: MFCD09152702
• PubChem SID: 162047540
• PubChem CID: 23404365

CALCULATED PROPERTIES

• Acid pKa: 15.137901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5902493
• LogD (pH = 7.4): 2.5902507
• Log P: 2.5902507
• Molar Refractivity: 61.3955 cm^3
• Polarizability: 24.859425 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%