methyl 2-(2-butyl-1,3-benzoxazol-5-yl)acetate

• ChemBase ID: 42497
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: n1c(oc2c1cc(CC(=O)OC)cc2)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)CC(=O)OC
• InChI: InChI=1S/C14H17NO3/c1-3-4-5-13-15-11-8-10(9-14(16)17-2)6-7-12(11)18-13/h6-8H,3-5,9H2,1-2H3
• InChIKey: YOUPSOBOVABQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-butyl-1,3-benzoxazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2-butyl-1,3-benzoxazol-5-yl)acetate
• Synonyms: Methyl 2-(2-butyl-1,3-benzoxazol-5-yl)acetate

Database IDs

• MDL Number: MFCD05663830
• PubChem SID: 162047260
• PubChem CID: 2764457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8162374
• LogD (pH = 7.4): 2.8162456
• Log P: 2.8162456
• Molar Refractivity: 67.0694 cm^3
• Polarizability: 27.394983 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%