2-amino-4-fluoro-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 282187
• Molecular Formular: C8H5FN2O2S
• Molecular Mass: 212.2009032
• Monoisotopic Mass: 212.00557663
• SMILES: n1c2c(sc1N)cc(C(=O)O)cc2F
• Canonical SMILES: Nc1nc2c(s1)cc(cc2F)C(=O)O
• InChI: InChI=1S/C8H5FN2O2S/c9-4-1-3(7(12)13)2-5-6(4)11-8(10)14-5/h1-2H,(H2,10,11)(H,12,13)
• InChIKey: IJUUDHDFVRTWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD17167281
• PubChem SID: 180667718
• PubChem CID: 50989706

CALCULATED PROPERTIES

• Acid pKa: 3.5998318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19467068
• LogD (pH = 7.4): -1.5971855
• Log P: 1.484513
• Molar Refractivity: 48.775 cm^3
• Polarizability: 18.87585 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%