N-{2-[(pyridin-2-ylmethyl)amino]ethyl}furan-2-carboxamide hydrobromide

• ChemBase ID: 14879
• Molecular Formular: C13H16BrN3O2
• Molecular Mass: 326.18904
• Monoisotopic Mass: 325.04258877
• SMILES: c1cc(oc1)C(=O)NCCNCc1ncccc1.Br
• Canonical SMILES: O=C(c1ccco1)NCCNCc1ccccn1.Br
• InChI: InChI=1S/C13H15N3O2.BrH/c17-13(12-5-3-9-18-12)16-8-7-14-10-11-4-1-2-6-15-11;/h1-6,9,14H,7-8,10H2,(H,16,17);1H
• InChIKey: OSZYWQQHQGZVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-2-ylmethyl)amino]ethyl}furan-2-carboxamide hydrobromide
• IUPAC Traditional name: N-{2-[(pyridin-2-ylmethyl)amino]ethyl}furan-2-carboxamide hydrobromide
• Synonyms: Furan-2-carboxylic acid {2-[(pyridin-2-ylmethyl)-amino]-ethyl}-amide hydrobromide

Database IDs

• MDL Number: MFCD06800776
• PubChem SID: 160978186
• PubChem CID: 16192785

CALCULATED PROPERTIES

• Acid pKa: 14.012719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8729789
• LogD (pH = 7.4): -0.17412354
• Log P: 0.33167797
• Molar Refractivity: 67.0819 cm^3
• Polarizability: 25.78521 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false