2-[(5-bromothiophen-2-yl)formamido]acetic acid

• ChemBase ID: 260506
• Molecular Formular: C7H6BrNO3S
• Molecular Mass: 264.09644
• Monoisotopic Mass: 262.92517606
• SMILES: c1(sc(cc1)Br)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C7H6BrNO3S/c8-5-2-1-4(13-5)7(12)9-3-6(10)11/h1-2H,3H2,(H,9,12)(H,10,11)
• InChIKey: JIQDHNPTTUFNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromothiophen-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-bromothiophen-2-yl)formamido]acetic acid
• Synonyms: 2-[(5-bromothiophen-2-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD09815406
• PubChem SID: 164316416
• PubChem CID: 20117582

CALCULATED PROPERTIES

• Acid pKa: 2.7142816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3412236
• LogD (pH = 7.4): -2.1270058
• Log P: 1.3731755
• Molar Refractivity: 49.7903 cm^3
• Polarizability: 19.32453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%