N-(2-aminoethyl)furan-3-carboxamide

• ChemBase ID: 262999
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(C(=O)NCCN)cocc1
• Canonical SMILES: NCCNC(=O)c1cocc1
• InChI: InChI=1S/C7H10N2O2/c8-2-3-9-7(10)6-1-4-11-5-6/h1,4-5H,2-3,8H2,(H,9,10)
• InChIKey: UPCXKIJIDLIFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)furan-3-carboxamide
• Synonyms: N-(2-aminoethyl)furan-3-carboxamide

Database IDs

• MDL Number: MFCD09727629
• PubChem SID: 164318909
• PubChem CID: 16780934

CALCULATED PROPERTIES

• Acid pKa: 14.026247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5509148
• LogD (pH = 7.4): -2.3569605
• Log P: -0.6091761
• Molar Refractivity: 40.4963 cm^3
• Polarizability: 15.278164 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.45

Product Information

• Purity: 95%