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

• ChemBase ID: 31972
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nns1)CCC)C(=O)O
• Canonical SMILES: CCCc1nnsc1C(=O)O
• InChI: InChI=1S/C6H8N2O2S/c1-2-3-4-5(6(9)10)11-8-7-4/h2-3H2,1H3,(H,9,10)
• InChIKey: OIEJOFLPFAPTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-propyl-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-Propyl-[1,2,3]thiadiazole-5-carboxylic acid; 4-Propyl-1,2,3-thiadiazole-5-carboxylic acid

Database IDs

• CAS Number: 1021073-44-8
• MDL Number: MFCD09864172
• PubChem SID: 160995279
• PubChem CID: 42065015

CALCULATED PROPERTIES

• Acid pKa: 2.8804429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94186616
• LogD (pH = 7.4): -1.8587127
• Log P: 1.6284804
• Molar Refractivity: 41.2157 cm^3
• Polarizability: 15.213976 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%