2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide

• ChemBase ID: 158421
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: CCC(C)(CC)c1cc(on1)NC(=O)c1c(cccc1OC)OC
• Canonical SMILES: CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C
• InChI: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
• InChIKey: PMHURSZHKKJGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
• IUPAC Traditional name: isoxaben
• Synonyms: Isoxaben; 异噁酰草胺

Database IDs

• CAS Number: 82558-50-7
• EC Number: 407-190-8
• MDL Number: MFCD00078687
• PubChem SID: 24862189; 162252557
• PubChem CID: 73672

CALCULATED PROPERTIES

• Acid pKa: 7.917814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.022092
• LogD (pH = 7.4): 3.9150689
• Log P: 4.0236683
• Molar Refractivity: 92.7091 cm^3
• Polarizability: 34.95098 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C

Safety Information

• German water hazard class: 3
• Risk Statements: 53
• Safety Statements: 61
• GHS Hazard statements: H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H24N2O4

DETAILS

Sigma Aldrich - 36138

Legal Information
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