7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid

• ChemBase ID: 10182
• Molecular Formular: C10H6N2O2S
• Molecular Mass: 218.23184
• Monoisotopic Mass: 218.01499844
• SMILES: c12n(cc(n1)C(=O)O)c1c(s2)cccc1
• Canonical SMILES: OC(=O)c1cn2c(n1)sc1c2cccc1
• InChI: InChI=1S/C10H6N2O2S/c13-9(14)6-5-12-7-3-1-2-4-8(7)15-10(12)11-6/h1-5H,(H,13,14)
• InChIKey: RPTIDKXUZBSTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid
• IUPAC Traditional name: 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid
• Synonyms: Imidazo[2,1-b]benzothiazole-2-carboxylic acid; Imidazo[2,1-b]benzothiazole-2-carboxylic acid hydrate

Database IDs

• CAS Number: 64951-09-3
• MDL Number: MFCD00203011
• PubChem SID: 160973489
• PubChem CID: 326107

CALCULATED PROPERTIES

• Acid pKa: 3.3145683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39357316
• LogD (pH = 7.4): -1.6468174
• Log P: 1.6511112
• Molar Refractivity: 66.5084 cm^3
• Polarizability: 21.834934 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-268°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false