4-[(2-hydroxyethyl)amino]-1,2,5-thiadiazole-3-carboxylic acid

• ChemBase ID: 14036
• Molecular Formular: C5H7N3O3S
• Molecular Mass: 189.19238
• Monoisotopic Mass: 189.0208121
• SMILES: c1(c(nsn1)NCCO)C(=O)O
• Canonical SMILES: OCCNc1nsnc1C(=O)O
• InChI: InChI=1S/C5H7N3O3S/c9-2-1-6-4-3(5(10)11)7-12-8-4/h9H,1-2H2,(H,6,8)(H,10,11)
• InChIKey: UJRZQEJWENVVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]-1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]-1,2,5-thiadiazole-3-carboxylic acid
• Synonyms: 4-(2-Hydroxy-ethylamino)-[1,2,5]thiadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00718670
• PubChem SID: 160977343
• PubChem CID: 1595452

CALCULATED PROPERTIES

• Acid pKa: 3.335514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7237716
• LogD (pH = 7.4): -2.9922888
• Log P: 0.42626435
• Molar Refractivity: 44.518 cm^3
• Polarizability: 15.360092 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false