4-(1-benzofuran-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 116263
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c1(c2oc3c(c2)cccc3)nc(sc1)N
• Canonical SMILES: Nc1scc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)
• InChIKey: IQIAVCUUQIGJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Benzofuran-2-yl-thiazol-2-ylamine

Database IDs

• CAS Number: 3084-04-6
• MDL Number: MFCD00747789
• PubChem SID: 162101511
• PubChem CID: 2303676

CALCULATED PROPERTIES

• Acid pKa: 16.446993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5960438
• LogD (pH = 7.4): 2.5995183
• Log P: 2.599563
• Molar Refractivity: 58.9229 cm^3
• Polarizability: 24.59575 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Partition Coefficient: 2.053
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%; 95+%