4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine

• ChemBase ID: 31211
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1c(csc1N)c1cc2c(OCC2)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H10N2OS/c12-11-13-9(6-15-11)7-1-2-10-8(5-7)3-4-14-10/h1-2,5-6H,3-4H2,(H2,12,13)
• InChIKey: YREUPBBWTZDQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,3-Dihydro-benzofuran-5-yl)-thiazol-2-ylamine; 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD03424576
• PubChem SID: 160994518
• PubChem CID: 2758374

CALCULATED PROPERTIES

• Acid pKa: 16.708736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.387024
• LogD (pH = 7.4): 2.402455
• Log P: 2.4026556
• Molar Refractivity: 59.9771 cm^3
• Polarizability: 23.724203 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.483

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%