2-(N-methyl5-bromofuran-2-amido)benzoic acid

• ChemBase ID: 260036
• Molecular Formular: C13H10BrNO4
• Molecular Mass: 324.1268
• Monoisotopic Mass: 322.97931981
• SMILES: C(=O)(c1oc(cc1)Br)N(c1c(C(=O)O)cccc1)C
• Canonical SMILES: Brc1ccc(o1)C(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C13H10BrNO4/c1-15(12(16)10-6-7-11(14)19-10)9-5-3-2-4-8(9)13(17)18/h2-7H,1H3,(H,17,18)
• InChIKey: RZWDCSZOZGVDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl5-bromofuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl5-bromofuran-2-amido)benzoic acid
• Synonyms: 2-[(5-bromofuran-2-)(methyl)amido]benzoic acid

Database IDs

• MDL Number: MFCD09729616
• PubChem SID: 164315946
• PubChem CID: 16782908

CALCULATED PROPERTIES

• Acid pKa: 3.5145648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13846645
• LogD (pH = 7.4): -1.2548501
• Log P: 2.1161344
• Molar Refractivity: 71.7593 cm^3
• Polarizability: 27.035236 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.775

Product Information

• Purity: 95%