2-(5-amino-1,3,4-thiadiazol-2-yl)ethan-1-ol

• ChemBase ID: 245139
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: s1c(nnc1CCO)N
• Canonical SMILES: Nc1nnc(s1)CCO
• InChI: InChI=1S/C4H7N3OS/c5-4-7-6-3(9-4)1-2-8/h8H,1-2H2,(H2,5,7)
• InChIKey: RBFBXGMHLCTYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanol
• Synonyms: 2-(5-amino-1,3,4-thiadiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD01203001
• PubChem SID: 164301049
• PubChem CID: 20550235

CALCULATED PROPERTIES

• Acid pKa: 14.804333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85357165
• LogD (pH = 7.4): -0.85355484
• Log P: -0.8535546
• Molar Refractivity: 36.4052 cm^3
• Polarizability: 12.743763 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.265

Product Information

• Purity: 95%