2-{[(E)-[1-(5-bromothiophen-2-yl)ethylidene]amino]oxy}acetic acid

• ChemBase ID: 249597
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: c1(sc(cc1)Br)/C(=N/OCC(=O)O)/C
• Canonical SMILES: C/C(=N\OCC(=O)O)/c1ccc(s1)Br
• InChI: InChI=1S/C8H8BrNO3S/c1-5(10-13-4-8(11)12)6-2-3-7(9)14-6/h2-3H,4H2,1H3,(H,11,12)/b10-5+
• InChIKey: FXIPDCZHJVTWHX-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-[1-(5-bromothiophen-2-yl)ethylidene]amino]oxy}acetic acid
• IUPAC Traditional name: {[(E)-[1-(5-bromothiophen-2-yl)ethylidene]amino]oxy}acetic acid
• Synonyms: ({[1-(5-bromothien-2-yl)ethylidene]amino}oxy)acetic acid

Database IDs

• MDL Number: MFCD06660835
• PubChem SID: 164305507
• PubChem CID: 6235496

CALCULATED PROPERTIES

• Acid pKa: 2.9785163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2415817
• LogD (pH = 7.4): -1.2335645
• Log P: 2.243947
• Molar Refractivity: 54.522 cm^3
• Polarizability: 21.456982 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%