4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 31213
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc(sc1C)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1sc(c(n1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H12N2O2S/c1-7-11(14-12(13)17-7)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H2,13,14)
• InChIKey: GZUXSYWANTVMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-methyl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD07397459
• PubChem SID: 160994520
• PubChem CID: 6494193

CALCULATED PROPERTIES

• Acid pKa: 17.66577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.627869
• LogD (pH = 7.4): 2.6787405
• Log P: 2.6794317
• Molar Refractivity: 66.218 cm^3
• Polarizability: 26.245697 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false