6-methoxy-1,3-benzothiazole-2-carboxylic acid

• ChemBase ID: 796987
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c12sc(nc1ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)sc(n2)C(=O)O
• InChI: InChI=1S/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: JDKMYJZEGZZJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1,3-benzothiazole-2-carboxylic acid
• Synonyms: 6-Methoxybenzothiazole-2-carboxylic acid

Database IDs

• CAS Number: 946-13-4

CALCULATED PROPERTIES

• Acid pKa: 2.9430678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5245989
• LogD (pH = 7.4): -1.4902018
• Log P: 1.9909283
• Molar Refractivity: 50.3253 cm^3
• Polarizability: 20.524847 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%