1-[(2,4-dichlorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium hydrate bromide

• ChemBase ID: 153907
• Molecular Formular: C21H23BrCl2N2O
• Molecular Mass: 470.23012
• Monoisotopic Mass: 468.03708073
• SMILES: c1ccc(cc1)c1c[n+](c2n1CCCCC2)Cc1ccc(cc1Cl)Cl.O.[Br-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C[n+]1cc(n2c1CCCCC2)c1ccccc1.O.[Br-]
• InChI: InChI=1S/C21H21Cl2N2.BrH.H2O/c22-18-11-10-17(19(23)13-18)14-24-15-20(16-7-3-1-4-8-16)25-12-6-2-5-9-21(24)25;;/h1,3-4,7-8,10-11,13,15H,2,5-6,9,12,14H2;1H;1H2/q+1;;/p-1
• InChIKey: FPOBEBBUBSFIIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium hydrate bromide
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium hydrate bromide
• Synonyms: 1-[(2,4-Dichlorophenyl)methyl]-6,7,8,9-tetrahydro-3-phenyl-5H-imidazo[1,2-a]azepinium bromide hydrate; AC-41848 hydrate

Database IDs

• CAS Number: 400856-69-1(anhydrous)
• MDL Number: MFCD08705316
• PubChem SID: 24724399; 162248046
• PubChem CID: 16078943

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.785214
• LogD (pH = 7.4): 1.785214
• Log P: 1.785214
• Molar Refractivity: 115.3923 cm^3
• Polarizability: 41.749798 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~14 mg/mL; H2O: >5 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: desiccated; under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21BrCl2N2 · xH2O

DETAILS

Sigma Aldrich - A7980

Application
AC-41848 is a potent, cell permeable, and subtype selective retinoic acid receptor RARγ agonist.
Biochem/physiol Actions
AC-41848 is a potent, cell permeable, subtype selective retinoic acid receptor RARγ agonist. AC-41848 has high selectivity (92%) for RARγ. EC50 = 5.9 μM.