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

• ChemBase ID: 17510
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(cc(cc1)C=O)OC)OCc1c(noc1C)C
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCc1c(C)noc1C
• InChI: InChI=1S/C14H15NO4/c1-9-12(10(2)19-15-9)8-18-13-5-4-11(7-16)6-14(13)17-3/h4-7H,8H2,1-3H3
• InChIKey: KRSBKCIZARFCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382845
• PubChem SID: 160980817
• PubChem CID: 2474265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7903206
• LogD (pH = 7.4): 1.7903552
• Log P: 1.7903557
• Molar Refractivity: 71.3642 cm^3
• Polarizability: 26.39417 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%