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

• ChemBase ID: 88953
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: s1c2cccc(c2nc1C(=O)O)OC
• Canonical SMILES: COc1cccc2c1nc(s2)C(=O)O
• InChI: InChI=1S/C9H7NO3S/c1-13-5-3-2-4-6-7(5)10-8(14-6)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: NWMAUPHPBMBEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1,3-benzothiazole-2-carboxylic acid
• Synonyms: 2-Carboxy-4-methoxy-1,3-benzothiazole; 4-Methoxy-1,3-benzothiazole-2-carboxylic acid

Database IDs

• CAS Number: 3507-48-0
• PubChem SID: 162075839
• PubChem CID: 21865087

CALCULATED PROPERTIES

• Polarizability: 20.531013 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.972224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49702665
• LogD (pH = 7.4): -1.4868853
• Log P: 1.9909283
• Molar Refractivity: 50.3253 cm^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant