2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol sulfate

• ChemBase ID: 810677
• Molecular Formular: C5H10N4O5S--
• Molecular Mass: 238.2217
• Monoisotopic Mass: 238.03719044
• SMILES: S(=O)(=O)([O-])[O-].n1(ncc(c1N)N)CCO
• Canonical SMILES: [O-]S(=O)(=O)[O-].OCCn1ncc(c1N)N
• InChI: InChI=1S/C5H10N4O.H2O4S/c6-4-3-8-9(1-2-10)5(4)7;1-5(2,3)4/h3,10H,1-2,6-7H2;(H2,1,2,3,4)/p-2
• InChIKey: IBCDZZHMNXXYAP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol sulfate
• IUPAC Traditional name: 2-(4,5-diaminopyrazol-1-yl)ethanol sulfate
• Synonyms: 4,5-DIAMINO-1-(2-HYDROXYETHYL)PYRAZOLE SULFATE

Database IDs

• CAS Number: 155601-30-2

CALCULATED PROPERTIES

• Acid pKa: 15.397987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.029085
• LogD (pH = 7.4): -1.8602042
• Log P: -1.857557
• Molar Refractivity: 49.9078 cm^3
• Polarizability: 13.6960335 Å^3
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%