4-(methylamino)-1,2,5-thiadiazole-3-carboxylic acid

• ChemBase ID: 12616
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: c1(c(nsn1)C(=O)O)NC
• Canonical SMILES: CNc1nsnc1C(=O)O
• InChI: InChI=1S/C4H5N3O2S/c1-5-3-2(4(8)9)6-10-7-3/h1H3,(H,5,7)(H,8,9)
• InChIKey: VEUMOQOGIIKOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-(methylamino)-1,2,5-thiadiazole-3-carboxylic acid
• Synonyms: 4-Methylamino-[1,2,5]thiadiazole-3-carboxylic acid

Database IDs

• CAS Number: 89033-42-1
• MDL Number: MFCD00728181
• PubChem SID: 160975923
• PubChem CID: 1540443

CALCULATED PROPERTIES

• Acid pKa: 3.3564644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0137562
• LogD (pH = 7.4): -2.2973866
• Log P: 1.1163664
• Molar Refractivity: 38.2257 cm^3
• Polarizability: 12.844553 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false