ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate

• ChemBase ID: 17988
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(c(c(oc1C)C)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1CN)C
• InChI: InChI=1S/C10H15NO3/c1-4-13-10(12)9-7(3)14-6(2)8(9)5-11/h4-5,11H2,1-3H3
• InChIKey: XHYYUBFCPNTODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate
• Synonyms: 4-Aminomethyl-2,5-dimethyl-furan-3-carboxylic acid ethyl ester; ethyl 4-(aminomethyl)-2,5-dimethyl-3-furoate

Database IDs

• CAS Number: 883544-97-6
• MDL Number: MFCD02906321
• PubChem SID: 160981295
• PubChem CID: 591699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.818585
• LogD (pH = 7.4): -0.33673713
• Log P: 0.99866736
• Molar Refractivity: 54.1181 cm^3
• Polarizability: 20.380272 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false