bis(1H-imidazol-2-amine); sulfuric acid

• ChemBase ID: 74846
• Molecular Formular: C6H12N6O4S
• Molecular Mass: 264.26228
• Monoisotopic Mass: 264.06407389
• SMILES: S(=O)(=O)(O)O.[nH]1ccnc1N.[nH]1c(ncc1)N
• Canonical SMILES: OS(=O)(=O)O.Nc1ncc[nH]1.Nc1ncc[nH]1
• InChI: InChI=1S/2C3H5N3.H2O4S/c2*4-3-5-1-2-6-3;1-5(2,3)4/h2*1-2H,(H3,4,5,6);(H2,1,2,3,4)
• InChIKey: KUWRLKJYNASPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-imidazol-2-amine); sulfuric acid
• IUPAC Traditional name: bis(aminoimidazole); sulfuric acid; bis(1H-imidazol-2-amine); sulfuric acid
• Synonyms: 2-Aminoimidazole sulphate; 2-Imidazoleamine sulfate; 2-Aminoimidazole sulfate; 2-Imidazolamine sulfate; 1H-imidazol-2-amine sulfate(2:1); bis(2-amino-1H-imidazol-1-ium) sulfate; 2-氨基咪唑硫酸盐

Database IDs

• CAS Number: 1450-93-7
• EC Number: 215-918-9
• MDL Number: MFCD00013162
• Beilstein Number: 4726750
• PubChem SID: 162039764; 24851850
• PubChem CID: 2734684

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: 270 - 272°C; 270 °C (dec.)(lit.); 270(dec.)°C; ca 270°C dec.
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H10N6 · 0.5H2SO4

DETAILS

Sigma Aldrich - 197912

Packaging
2.5, 10 g in glass bottle