2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol; sulfuric acid

• ChemBase ID: 69953
• Molecular Formular: C5H12N4O5S
• Molecular Mass: 240.23758
• Monoisotopic Mass: 240.0528405
• SMILES: n1(ncc(c1N)N)CCO.S(=O)(=O)(O)O
• Canonical SMILES: OS(=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)
• InChIKey: IBCDZZHMNXXYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-(4,5-diaminopyrazol-1-yl)ethanol; sulfuric acid
• Synonyms: 4,5-Diamino-1-(2-hydroxyethyl)pyrazole sulfate

Database IDs

• CAS Number: 155601-30-2
• MDL Number: MFCD07368638
• PubChem SID: 162035678
• PubChem CID: 11673148

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%