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

• ChemBase ID: 246329
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(nc(sc1C)N)c1cc2c(OCC2)cc1
• Canonical SMILES: Nc1sc(c(n1)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C12H12N2OS/c1-7-11(14-12(13)16-7)9-2-3-10-8(6-9)4-5-15-10/h2-3,6H,4-5H2,1H3,(H2,13,14)
• InChIKey: SBJDMVLVRZGOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180042
• PubChem SID: 164302239
• PubChem CID: 43141113

CALCULATED PROPERTIES

• Acid pKa: 17.67126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9963121
• LogD (pH = 7.4): 3.047816
• Log P: 3.0485163
• Molar Refractivity: 65.0334 cm^3
• Polarizability: 25.485182 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%