2-hydrazinyl-4,5-dihydro-1H-imidazole hydrobromide

• ChemBase ID: 81443
• Molecular Formular: C3H9BrN4
• Molecular Mass: 181.03436
• Monoisotopic Mass: 180.00105831
• SMILES: N1=C(NCC1)NN.Br
• Canonical SMILES: NNC1=NCCN1.Br
• InChI: InChI=1S/C3H8N4.BrH/c4-7-3-5-1-2-6-3;/h1-2,4H2,(H2,5,6,7);1H
• InChIKey: HIJRJVVSABWXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4,5-dihydro-1H-imidazole hydrobromide
• IUPAC Traditional name: 2-hydrazinyl-4,5-dihydro-1H-imidazole hydrobromide
• Synonyms: 2-hydrazino-4,5-dihydro-1H-imidazole hydrobromide; 2-Hydrazino-4,5-dihydroimidazole hydrobromide; 2-Hydrazino-2-imidazoline hydrobromide; 2-Hydrazino-2-imidazoline hydrobromide; 4,5-Dihydro-2-hydrazino-1H-imidazole hydrobromide; 4,5-Dihydro-2-imidazolylhydrazine hydrobromide; 2-肼-2-咪唑啉 氢溴酸盐; 4,5-二氰咪唑-2-肼溴化氢

Database IDs

• CAS Number: 55959-84-7
• EC Number: 259-921-3
• MDL Number: MFCD00012694
• PubChem SID: 24851339; 162068562
• PubChem CID: 3085099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5914032
• LogD (pH = 7.4): -3.537158
• Log P: -1.1387209
• Molar Refractivity: 38.1231 cm^3
• Polarizability: 9.9846 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185°C; 185-187 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C3H8N4 · HBr

DETAILS

Sigma Aldrich - 197173

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Molecules that affect vasodilatory activity1
• Sulfate-bridges dimerica copper(II) complexes2
• 5-HT6 serotonin receptor antagonists3
• Pd complexes4
• Antidiabetic/antiobesity agents5
• DNA binders6