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

• ChemBase ID: 113836
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1c(sc2c1cc1c(c2)OCO1)N
• Canonical SMILES: Nc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C8H6N2O2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2,(H2,9,10)
• InChIKey: GAIRHYOGMGDIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• IUPAC Traditional name: 4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• Synonyms: [1,3]Dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-ylamine

Database IDs

• CAS Number: 50850-94-7
• MDL Number: MFCD04448828
• PubChem SID: 162098844
• PubChem CID: 2049900

CALCULATED PROPERTIES

• Acid pKa: 16.599178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4512963
• LogD (pH = 7.4): 1.5899111
• Log P: 1.5920293
• Molar Refractivity: 47.0693 cm^3
• Polarizability: 19.226301 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.391

Product Information

• Purity: 95+%