5-phenyl-1,3,4-thiadiazole-2-carboxylic acid

• ChemBase ID: 801668
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: s1c(nnc1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: RMXFDGJLTUBFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-thiadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,3,4-thiadiazole-2-carboxylic acid
• Synonyms: 5-PHENYL-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 103028-60-0

CALCULATED PROPERTIES

• Acid pKa: 2.8316138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.805229
• LogD (pH = 7.4): -1.6833063
• Log P: 1.80819
• Molar Refractivity: 63.2242 cm^3
• Polarizability: 19.92108 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%