4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 18174
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: n1c(csc1N)c1cc2c(OCCCO2)cc1.Cl
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)OCCCO2.Cl
• InChI: InChI=1S/C12H12N2O2S.ClH/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10;/h2-3,6-7H,1,4-5H2,(H2,13,14);1H
• InChIKey: XISMALZYGLQSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-thiazol-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD08687583
• PubChem SID: 160981481
• PubChem CID: 45075174

CALCULATED PROPERTIES

• Acid pKa: 16.701986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0781398
• LogD (pH = 7.4): 2.0933332
• Log P: 2.0935307
• Molar Refractivity: 66.0271 cm^3
• Polarizability: 26.326134 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