2λ4,1,3-benzothiadiazole-5-carboxylic acid

• ChemBase ID: 244325
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: s1nc2c(n1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
• InChIKey: YHMXJZVGBCACMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzothiadiazole-5-carboxylic acid
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazole-5-carboxylic acid
• Synonyms: 2$l^{4},1,3-benzothiadiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04066699
• PubChem SID: 164300235
• PubChem CID: 602011

CALCULATED PROPERTIES

• Acid pKa: 4.523043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6385947
• LogD (pH = 7.4): -0.13238005
• Log P: 2.657875
• Molar Refractivity: 47.331 cm^3
• Polarizability: 16.736008 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%