4-(methylsulfanyl)-2-[(5-nitrofuran-2-yl)formamido]butanoic acid

• ChemBase ID: 251231
• Molecular Formular: C10H12N2O6S
• Molecular Mass: 288.27708
• Monoisotopic Mass: 288.04160711
• SMILES: c1([N+](=O)[O-])oc(C(=O)NC(C(=O)O)CCSC)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C(=O)NC(C(=O)O)CCSC
• InChI: InChI=1S/C10H12N2O6S/c1-19-5-4-6(10(14)15)11-9(13)7-2-3-8(18-7)12(16)17/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)
• InChIKey: YSOQJVVFOIIKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(5-nitrofuran-2-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[(5-nitrofuran-2-yl)formamido]butanoic acid
• Synonyms: 4-(methylthio)-2-[(5-nitro-2-furoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD06674594
• PubChem SID: 164307141
• PubChem CID: 4841351

CALCULATED PROPERTIES

• Acid pKa: 3.198296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4436338
• LogD (pH = 7.4): -2.610503
• Log P: 0.83526
• Molar Refractivity: 66.6692 cm^3
• Polarizability: 25.00017 Å^3
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.682

Product Information

• Purity: 95%