5-(aminomethyl)furan-2-carboxamide hydrochloride

• ChemBase ID: 286005
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(oc(cc1)CN)C(=O)N.Cl
• Canonical SMILES: NCc1ccc(o1)C(=O)N.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c7-3-4-1-2-5(10-4)6(8)9;/h1-2H,3,7H2,(H2,8,9);1H
• InChIKey: PLIZGSOCHUPKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602690
• PubChem SID: 180671536
• PubChem CID: 72135648

CALCULATED PROPERTIES

• Acid pKa: 13.452355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.200651
• LogD (pH = 7.4): -1.5360805
• Log P: -1.0700977
• Molar Refractivity: 35.8782 cm^3
• Polarizability: 13.452326 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -1.217

Product Information

• Purity: 95%