3-(aminomethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 268199
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(c(c2c(o1)cccc2)CN)C(=O)N
• Canonical SMILES: NCc1c(oc2c1cccc2)C(=O)N
• InChI: InChI=1S/C10H10N2O2/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-4H,5,11H2,(H2,12,13)
• InChIKey: XCLVOKQBAZMTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-(aminomethyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-(aminomethyl)-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD16622064
• PubChem SID: 164324109
• PubChem CID: 47003249

CALCULATED PROPERTIES

• Acid pKa: 13.947116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7923224
• LogD (pH = 7.4): -1.3158835
• Log P: 0.02877907
• Molar Refractivity: 52.3284 cm^3
• Polarizability: 20.909126 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.173

Product Information

• Purity: 95%