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

• ChemBase ID: 260956
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: c1(sc(cc1)Br)C(=O)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C8H8BrNO3S/c1-4(8(12)13)10-7(11)5-2-3-6(9)14-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: ZSHFYFLYCTVRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09813763
• PubChem SID: 164316866
• PubChem CID: 20114994

CALCULATED PROPERTIES

• Acid pKa: 2.8295908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6731264
• LogD (pH = 7.4): -1.5497137
• Log P: 1.9419397
• Molar Refractivity: 54.2842 cm^3
• Polarizability: 21.103632 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%