methyl 2-[(furan-2-ylmethyl)amino]benzoate

• ChemBase ID: 242532
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(C(=O)OC)c(NCc2occc2)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NCc1ccco1
• InChI: InChI=1S/C13H13NO3/c1-16-13(15)11-6-2-3-7-12(11)14-9-10-5-4-8-17-10/h2-8,14H,9H2,1H3
• InChIKey: FDXBUBMKUSUBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(furan-2-ylmethyl)amino]benzoate
• IUPAC Traditional name: methyl 2-[(furan-2-ylmethyl)amino]benzoate
• Synonyms: methyl 2-[(furan-2-ylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD11176880
• PubChem SID: 164298442
• PubChem CID: 43087160

CALCULATED PROPERTIES

• Acid pKa: 14.934958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8842154
• LogD (pH = 7.4): 2.8842206
• Log P: 2.8842206
• Molar Refractivity: 65.2806 cm^3
• Polarizability: 24.193579 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.285

Product Information

• Purity: 95%