3-{[(5-bromofuran-2-yl)methyl]amino}-4-methylbenzoic acid

• ChemBase ID: 284028
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: c1(oc(cc1)CNc1cc(C(=O)O)ccc1C)Br
• Canonical SMILES: Brc1ccc(o1)CNc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H12BrNO3/c1-8-2-3-9(13(16)17)6-11(8)15-7-10-4-5-12(14)18-10/h2-6,15H,7H2,1H3,(H,16,17)
• InChIKey: YINGNFQMZBILBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-bromofuran-2-yl)methyl]amino}-4-methylbenzoic acid
• IUPAC Traditional name: 3-{[(5-bromofuran-2-yl)methyl]amino}-4-methylbenzoic acid
• Synonyms: 3-{[(5-bromofuran-2-yl)methyl]amino}-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD12040436
• PubChem SID: 180669559
• PubChem CID: 43727461

CALCULATED PROPERTIES

• Acid pKa: 4.9616656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.217048
• LogD (pH = 7.4): 0.45983228
• Log P: 2.870856
• Molar Refractivity: 72.9575 cm^3
• Polarizability: 26.819496 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.716

Product Information

• Purity: 95%