5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylic acid

• ChemBase ID: 57613
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: o1c(ccc1C(=O)O)CNc1ccccc1OC
• Canonical SMILES: COc1ccccc1NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-11-5-3-2-4-10(11)14-8-9-6-7-12(18-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: XTVXHKONEDADPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylic acid
• Synonyms: 5-{[(2-Methoxyphenyl)amino]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD09755696
• PubChem SID: 162062376
• PubChem CID: 17605233

CALCULATED PROPERTIES

• Acid pKa: 2.9546645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6954154
• LogD (pH = 7.4): -1.8062205
• Log P: 0.8127443
• Molar Refractivity: 66.8522 cm^3
• Polarizability: 24.66177 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false