1,2,3-benzothiadiazole-5-carboxylic acid

• ChemBase ID: 91685
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: n1nc2c(ccc(c2)C(=O)O)s1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nns2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-6-5(3-4)8-9-12-6/h1-3H,(H,10,11)
• InChIKey: OUIALVLMUYKKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazole-5-carboxylic acid
• IUPAC Traditional name: 1,2,3-benzothiadiazole-5-carboxylic acid
• Synonyms: Benzo-1,2,3-thiadiazole-5-carboxylic acid

Database IDs

• CAS Number: 192948-09-7
• MDL Number: MFCD01570552
• PubChem SID: 162078384
• PubChem CID: 2735458

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.024928663
• LogD (pH = 7.4): -1.5724938
• Log P: 1.7009995
• Molar Refractivity: 43.4745 cm^3
• Polarizability: 17.158989 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.775436
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 221-225°C

Safety Information

• Storage Warning: Irritant