2-amino-[1,3]thiazolo[4,5-f]quinoxaline-7,8-diol

• ChemBase ID: 14646
• Molecular Formular: C9H6N4O2S
• Molecular Mass: 234.23454
• Monoisotopic Mass: 234.02114645
• SMILES: c12c3c(ccc1nc(c(n2)O)O)sc(n3)N
• Canonical SMILES: Nc1nc2c(s1)ccc1c2nc(O)c(n1)O
• InChI: InChI=1S/C9H6N4O2S/c10-9-13-6-4(16-9)2-1-3-5(6)12-8(15)7(14)11-3/h1-2H,(H2,10,13)(H,11,14)(H,12,15)
• InChIKey: DCQCHVREETWZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-[1,3]thiazolo[4,5-f]quinoxaline-7,8-diol
• IUPAC Traditional name: 2-amino-[1,3]thiazolo[4,5-f]quinoxaline-7,8-diol
• Synonyms: 2-Amino-thiazolo[4,5-f]quinoxaline-7,8-diol

Database IDs

• MDL Number: MFCD03827543
• PubChem SID: 160977953
• PubChem CID: 1079347

CALCULATED PROPERTIES

• Acid pKa: 10.520458
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8743148
• LogD (pH = 7.4): 1.876062
• Log P: 1.8764127
• Molar Refractivity: 57.2836 cm^3
• Polarizability: 23.713022 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false