1H-imidazol-2-amine; sulfuric acid

• ChemBase ID: 10422
• Molecular Formular: C3H7N3O4S
• Molecular Mass: 181.17038
• Monoisotopic Mass: 181.01572672
• SMILES: c1([nH]ccn1)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ncc[nH]1
• InChI: InChI=1S/C3H5N3.H2O4S/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H3,4,5,6);(H2,1,2,3,4)
• InChIKey: LEUJVEZIEALICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-2-amine; sulfuric acid
• IUPAC Traditional name: 1H-imidazol-2-amine; sulfuric acid
• Synonyms: 2-Aminoimidazole sulfate; 1H-imidazol-2-amine sulfate

Database IDs

• CAS Number: 36946-29-9; 1450-93-7
• MDL Number: MFCD00050811
• PubChem SID: 160973729
• PubChem CID: 135136

CALCULATED PROPERTIES

• Acid pKa: 13.927375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3633752
• LogD (pH = 7.4): -1.3127708
• Log P: -0.28990015
• Molar Refractivity: 23.1865 cm^3
• Polarizability: 8.296565 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252°C(dec)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 98%
• Salt Data: H2SO4