3-(1H-imidazol-4-ylmethyl)piperidine dihydrobromide

• ChemBase ID: 154009
• Molecular Formular: C9H17Br2N3
• Molecular Mass: 327.05938
• Monoisotopic Mass: 324.97892156
• SMILES: c1c(nc[nH]1)CC1CCCNC1.Br.Br
• Canonical SMILES: C1CCC(CN1)Cc1c[nH]cn1.Br.Br
• InChI: InChI=1S/C9H15N3.2BrH/c1-2-8(5-10-3-1)4-9-6-11-7-12-9;;/h6-8,10H,1-5H2,(H,11,12);2*1H
• InChIKey: FXFINNKFZKZVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)piperidine dihydrobromide
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)piperidine dihydrobromide
• Synonyms: 4-(1H-Imidazol-4-ylmethyl)piperidine dihydrobromide; Immepip dihydrobromide

Database IDs

• CAS Number: 164391-47-3
• MDL Number: MFCD06407876
• PubChem SID: 24724514; 162248148
• PubChem CID: 16078980

CALCULATED PROPERTIES

• Acid pKa: 14.561756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.636834
• LogD (pH = 7.4): -2.2952719
• Log P: 0.35627908
• Molar Refractivity: 48.534 cm^3
• Polarizability: 18.91185 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble7 mg/mL at <40 °C
• Apperance: light tan solid

Safety Information

• Storage Condition: under inert gas
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H17N3Br2

DETAILS

Sigma Aldrich - I4034

Biochem/physiol Actions
Immepip is a H3 and H4 histamine receptor agonist. Immepip is a selective H3 agonist equipotent to (R)-α-methylhistamine and also effective in vitro and in vivo. It is devoid of side activities elicited at H1 and α2 receptors and 5-HT3 receptors.