2-(4-bromo-2-formylphenoxy)-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 279778
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(c(OCC(=O)NCC#C)ccc(c1)Br)C=O
• Canonical SMILES: C#CCNC(=O)COc1ccc(cc1C=O)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6-7H,5,8H2,(H,14,16)
• InChIKey: ZODROIFZHOXJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-formylphenoxy)-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: 2-(4-bromo-2-formylphenoxy)-N-(prop-2-yn-1-yl)acetamide
• Synonyms: 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide

Database IDs

• MDL Number: MFCD08444891
• PubChem SID: 164335688
• PubChem CID: 9006975

CALCULATED PROPERTIES

• Acid pKa: 11.250322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4196286
• LogD (pH = 7.4): 1.419575
• Log P: 1.4196293
• Molar Refractivity: 67.1117 cm^3
• Polarizability: 25.12963 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%