5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid

• ChemBase ID: 233933
• Molecular Formular: C8H4N2O2S2
• Molecular Mass: 224.25956
• Monoisotopic Mass: 223.97141938
• SMILES: c12nc3n(c1cc(s2)C(=O)O)ccs3
• Canonical SMILES: OC(=O)c1sc2c(c1)n1c(n2)scc1
• InChI: InChI=1S/C8H4N2O2S2/c11-7(12)5-3-4-6(14-5)9-8-10(4)1-2-13-8/h1-3H,(H,11,12)
• InChIKey: YVAYRVRJROAHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9-dithia-1,7-diazatricyclo[6.3.0.0^2,^6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
• IUPAC Traditional name: 5,9-dithia-1,7-diazatricyclo[6.3.0.0^2,^6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
• Synonyms: thieno[2',3':4,5]imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660693
• PubChem SID: 164289843
• PubChem CID: 3763863

CALCULATED PROPERTIES

• Acid pKa: 3.2824364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42820734
• LogD (pH = 7.4): -1.7654034
• Log P: 1.7813
• Molar Refractivity: 63.7229 cm^3
• Polarizability: 19.979986 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%