4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,3-thiazol-2-imine hydrochloride

• ChemBase ID: 13051
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: C1COc2c(O1)ccc(c2)c1csc(=N)[nH]1.Cl
• Canonical SMILES: N=c1scc([nH]1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C11H10N2O2S.ClH/c12-11-13-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9;/h1-2,5-6H,3-4H2,(H2,12,13);1H
• InChIKey: VBAFHESUNIEPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-1,3-thiazol-2-imine hydrochloride
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3H-thiazol-2-ylideneamine hydrochloride

Database IDs

• MDL Number: MFCD06800570
• PubChem SID: 160976358
• PubChem CID: 6603336

CALCULATED PROPERTIES

• Acid pKa: 10.503445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75479
• LogD (pH = 7.4): 0.75853723
• Log P: 1.300808
• Molar Refractivity: 74.044 cm^3
• Polarizability: 24.217213 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false