ethyl 5-(4-aminophenyl)-2-methylfuran-3-carboxylate

• ChemBase ID: 86345
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: o1c(c(cc1c1ccc(cc1)N)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1ccc(cc1)N
• InChI: InChI=1S/C14H15NO3/c1-3-17-14(16)12-8-13(18-9(12)2)10-4-6-11(15)7-5-10/h4-8H,3,15H2,1-2H3
• InChIKey: HOOXMKJYQNXIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-aminophenyl)-2-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-(4-aminophenyl)-2-methylfuran-3-carboxylate
• Synonyms: Ethyl 5-(4-aminophenyl)-2-methyl-3-furoate

Database IDs

• CAS Number: 175276-70-7
• MDL Number: MFCD00276981
• PubChem SID: 162073461
• PubChem CID: 2742184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4095418
• LogD (pH = 7.4): 2.4116116
• Log P: 2.411638
• Molar Refractivity: 70.2091 cm^3
• Polarizability: 27.310976 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant