3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 31278
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(Cc2c(ccc(c2)C=O)OC)c(onc1C)C
• Canonical SMILES: O=Cc1ccc(c(c1)Cc1c(C)noc1C)OC
• InChI: InChI=1S/C14H15NO3/c1-9-13(10(2)18-15-9)7-12-6-11(8-16)4-5-14(12)17-3/h4-6,8H,7H2,1-3H3
• InChIKey: KYMFDJYFADPPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-(3,5-Dimethyl-isoxazol-4-ylmethyl)-4-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD06801637
• PubChem SID: 160994585
• PubChem CID: 6495995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3152816
• LogD (pH = 7.4): 2.315347
• Log P: 2.315348
• Molar Refractivity: 70.0256 cm^3
• Polarizability: 25.61548 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false