11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraene

• ChemBase ID: 113792
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: n1c(sc2c1cc1c(c2)OCO1)NN
• Canonical SMILES: NNc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C8H7N3O2S/c9-11-8-10-4-1-5-6(13-3-12-5)2-7(4)14-8/h1-2H,3,9H2,(H,10,11)
• InChIKey: ZSONHIXYJXUJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• IUPAC Traditional name: 11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• Synonyms: 6-Hydrazino[1,3]dioxolo[4,5-f][1,3]benzothiazole

Database IDs

• MDL Number: MFCD04448817
• PubChem SID: 162098922
• PubChem CID: 2049859

CALCULATED PROPERTIES

• Acid pKa: 15.661544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4728289
• LogD (pH = 7.4): 1.5092821
• Log P: 1.8125979
• Molar Refractivity: 52.0756 cm^3
• Polarizability: 20.661018 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83

Product Information

• Purity: 95+%