ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride

• ChemBase ID: 284106
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1(oc(cc1)CN)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-2-11-8(10)7-4-3-6(5-9)12-7;/h3-4H,2,5,9H2,1H3;1H
• InChIKey: QWKHQXVYHSASMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride
• Synonyms: ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD02815367
• PubChem SID: 180669637
• PubChem CID: 46785820

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%