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

• ChemBase ID: 15519
• Molecular Formular: C10H5FN2O2S
• Molecular Mass: 236.2223032
• Monoisotopic Mass: 236.00557663
• SMILES: c12n(c3c(s1)cc(cc3)F)cc(n2)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)sc1n2cc(n1)C(=O)O
• InChI: InChI=1S/C10H5FN2O2S/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10/h1-4H,(H,14,15)
• InChIKey: WLWVJQBLVPCFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-fluoro-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: 10-fluoro-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid
• Synonyms: 7-Fluoro-benzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06800717
• PubChem SID: 160978826
• PubChem CID: 2783384

CALCULATED PROPERTIES

• Acid pKa: 3.4344282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2517386
• LogD (pH = 7.4): -1.506594
• Log P: 1.6486934
• Molar Refractivity: 66.7248 cm^3
• Polarizability: 21.576874 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%