2-(1,3-benzothiazol-6-yloxy)acetic acid

• ChemBase ID: 288775
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: O=C(O)COc1ccc2ncsc2c1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)scn2
• InChI: InChI=1S/C9H7NO3S/c11-9(12)4-13-6-1-2-7-8(3-6)14-5-10-7/h1-3,5H,4H2,(H,11,12)
• InChIKey: AFMVSZZYKCRLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-6-yloxy)acetic acid
• IUPAC Traditional name: (1,3-benzothiazol-6-yloxy)acetic acid
• Synonyms: 2-(Benzo[d]thiazol-6-yloxy)acetic acid

Database IDs

• CAS Number: 273939-87-0
• PubChem SID: 180674306
• PubChem CID: 39097083

CALCULATED PROPERTIES

• Acid pKa: 3.8585112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28017345
• LogD (pH = 7.4): -1.8335627
• Log P: 1.2654312
• Molar Refractivity: 49.6765 cm^3
• Polarizability: 20.519035 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%