ethyl 2-(aminomethyl)-5-tert-butylfuran-3-carboxylate hydrochloride

• ChemBase ID: 30252
• Molecular Formular: C12H20ClNO3
• Molecular Mass: 261.7451
• Monoisotopic Mass: 261.11317119
• SMILES: c1(cc(oc1CN)C(C)(C)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cc(oc1CN)C(C)(C)C.Cl
• InChI: InChI=1S/C12H19NO3.ClH/c1-5-15-11(14)8-6-10(12(2,3)4)16-9(8)7-13;/h6H,5,7,13H2,1-4H3;1H
• InChIKey: DRGGIWGQERPCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-5-tert-butylfuran-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(aminomethyl)-5-tert-butylfuran-3-carboxylate hydrochloride
• Synonyms: 2-Aminomethyl-5-tert-butyl-furan-3-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD02815368
• PubChem SID: 160993559
• PubChem CID: 44782290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23822531
• LogD (pH = 7.4): 1.4448738
• Log P: 1.9846032
• Molar Refractivity: 62.2396 cm^3
• Polarizability: 24.12236 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false