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

• ChemBase ID: 265953
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1c(csc1N)c1cc2c(cc1)COC2
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)COC2
• InChI: InChI=1S/C11H10N2OS/c12-11-13-10(6-15-11)7-1-2-8-4-14-5-9(8)3-7/h1-3,6H,4-5H2,(H2,12,13)
• InChIKey: BHNBQBTZJVHHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705880
• PubChem SID: 164321863
• PubChem CID: 47002555

CALCULATED PROPERTIES

• Acid pKa: 16.701963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1320004
• LogD (pH = 7.4): 2.1472442
• Log P: 2.1474423
• Molar Refractivity: 60.326 cm^3
• Polarizability: 23.809963 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%