2-[(4-chloro-1,2,5-thiadiazol-3-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 35387
• Molecular Formular: C5H8ClN3OS
• Molecular Mass: 193.65452
• Monoisotopic Mass: 193.00766057
• SMILES: c1(c(nsn1)Cl)N(CCO)C
• Canonical SMILES: CN(c1nsnc1Cl)CCO
• InChI: InChI=1S/C5H8ClN3OS/c1-9(2-3-10)5-4(6)7-11-8-5/h10H,2-3H2,1H3
• InChIKey: WEJOQMYKEIAUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-1,2,5-thiadiazol-3-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-chloro-1,2,5-thiadiazol-3-yl)(methyl)amino]ethanol
• Synonyms: 2-[(4-chloro-1,2,5-thiadiazol-3-yl)(methyl)amino]ethanol; 2-[(4-Chloro-1,2,5-thiadiazol-3-yl)(methyl)amino]-ethanol; 2-((4-chloro-1,2,5-thiadiazol-3-yl)(methyl)amino)ethanol

Database IDs

• CAS Number: 877802-01-2
• MDL Number: MFCD05668093
• PubChem SID: 160998694
• PubChem CID: 2772141

CALCULATED PROPERTIES

• Acid pKa: 15.5769825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1923172
• LogD (pH = 7.4): 1.1923187
• Log P: 1.1923187
• Molar Refractivity: 47.7347 cm^3
• Polarizability: 16.7002 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false