5-(aminomethyl)furan-3-carboxamide

• ChemBase ID: 275013
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(cc(oc1)CN)C(=O)N
• Canonical SMILES: NCc1occ(c1)C(=O)N
• InChI: InChI=1S/C6H8N2O2/c7-2-5-1-4(3-10-5)6(8)9/h1,3H,2,7H2,(H2,8,9)
• InChIKey: PNVIXYAZDXPLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)furan-3-carboxamide
• IUPAC Traditional name: 5-(aminomethyl)furan-3-carboxamide
• Synonyms: 5-(aminomethyl)furan-3-carboxamide

Database IDs

• MDL Number: MFCD18839059
• PubChem SID: 164330923
• PubChem CID: 54593471

CALCULATED PROPERTIES

• Acid pKa: 13.460148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.097205
• LogD (pH = 7.4): -1.4386126
• Log P: -0.99009883
• Molar Refractivity: 36.0007 cm^3
• Polarizability: 13.448995 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.217

Product Information

• Purity: 95%