5-hydrazinyl-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene

• ChemBase ID: 113793
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: n1c(sc2c1cc1c(c2)OCCO1)NN
• Canonical SMILES: NNc1nc2c(s1)cc1c(c2)OCCO1
• InChI: InChI=1S/C9H9N3O2S/c10-12-9-11-5-3-6-7(4-8(5)15-9)14-2-1-13-6/h3-4H,1-2,10H2,(H,11,12)
• InChIKey: PUZHURASRHZHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene
• IUPAC Traditional name: 5-hydrazinyl-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene
• Synonyms: 2-Hydrazino-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole

Database IDs

• MDL Number: MFCD04448818
• PubChem SID: 162098723
• PubChem CID: 2771030

CALCULATED PROPERTIES

• Acid pKa: 15.675927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3623757
• LogD (pH = 7.4): 1.4055716
• Log P: 1.7024969
• Molar Refractivity: 57.2661 cm^3
• Polarizability: 22.495424 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.72

Product Information

• Purity: 95+%