ethyl 3-amino-4-[(furan-2-ylmethyl)amino]benzoate

• ChemBase ID: 49683
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C(=O)(c1cc(c(NCc2occc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCc1ccco1
• InChI: InChI=1S/C14H16N2O3/c1-2-18-14(17)10-5-6-13(12(15)8-10)16-9-11-4-3-7-19-11/h3-8,16H,2,9,15H2,1H3
• InChIKey: WAKOKUYGBXXWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(furan-2-ylmethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(furan-2-ylmethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[(2-furylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD13343609
• PubChem SID: 162054446
• PubChem CID: 56828462

CALCULATED PROPERTIES

• Acid pKa: 16.631237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7616227
• LogD (pH = 7.4): 1.7620966
• Log P: 1.7621027
• Molar Refractivity: 74.7296 cm^3
• Polarizability: 27.179941 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false