4-(1H-imidazol-4-ylmethyl)pyridine hydrobromide

• ChemBase ID: 154421
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: c1cnccc1Cc1c[nH]cn1.Br
• Canonical SMILES: n1ccc(cc1)Cc1c[nH]cn1.Br
• InChI: InChI=1S/C9H9N3.BrH/c1-3-10-4-2-8(1)5-9-6-11-7-12-9;/h1-4,6-7H,5H2,(H,11,12);1H
• InChIKey: XAOXYOKDVRPLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-ylmethyl)pyridine hydrobromide
• IUPAC Traditional name: 4-(1H-imidazol-4-ylmethyl)pyridine hydrobromide
• Synonyms: 4-(1H-Imidazol-4-ylmethyl)pyridine hydrobromide; Immethridine hydrobromide

Database IDs

• CAS Number: 87976-03-2
• MDL Number: MFCD07370139
• PubChem SID: 24724509; 162248560
• PubChem CID: 16078978

CALCULATED PROPERTIES

• Acid pKa: 14.1940155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31135437
• LogD (pH = 7.4): 0.5414102
• Log P: 0.60281336
• Molar Refractivity: 46.1693 cm^3
• Polarizability: 17.59832 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~10 mg/mL; H2O: insoluble
• Apperance: off-white solid

Safety Information

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

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H9N3 · xHBr

DETAILS

Sigma Aldrich - I1909

Biochem/physiol Actions
Potent, highly selective H3 histamine receptor agonist