ethyl 5-(aminomethyl)furan-2-carboxylate

• ChemBase ID: 18280
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(oc(cc1)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN
• InChI: InChI=1S/C8H11NO3/c1-2-11-8(10)7-4-3-6(5-9)12-7/h3-4H,2,5,9H2,1H3
• InChIKey: GSWZGDLAZFBBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(aminomethyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(aminomethyl)furan-2-carboxylate
• Synonyms: 5-Aminomethyl-furan-2-carboxylic acid ethyl ester; ethyl 5-(aminomethyl)-2-furoate

Database IDs

• CAS Number: 18707-63-6
• MDL Number: MFCD02906319
• PubChem SID: 160981587
• PubChem CID: 565895

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9078181
• LogD (pH = 7.4): -0.21351406
• Log P: 0.43954694
• Molar Refractivity: 43.5737 cm^3
• Polarizability: 16.86664 Å^3
• Polar Surface Area: 65.46 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false