5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine hydrobromide

• ChemBase ID: 31114
• Molecular Formular: C11H12BrN3O2S
• Molecular Mass: 330.20088
• Monoisotopic Mass: 328.98335964
• SMILES: N1=C(c2cc3c(OCCO3)cc2)CSC(=N1)N.Br
• Canonical SMILES: NC1=NN=C(CS1)c1ccc2c(c1)OCCO2.Br
• InChI: InChI=1S/C11H11N3O2S.BrH/c12-11-14-13-8(6-17-11)7-1-2-9-10(5-7)16-4-3-15-9;/h1-2,5H,3-4,6H2,(H2,12,14);1H
• InChIKey: ZLDWIJGWTRJKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506540
• PubChem SID: 160994421
• PubChem CID: 16192913

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.898317
• LogD (pH = 7.4): 0.9035153
• Log P: 0.903582
• Molar Refractivity: 66.0282 cm^3
• Polarizability: 25.126202 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false