N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine hydrate trihydrochloride

• ChemBase ID: 153155
• Molecular Formular: C24H29Cl3N4O
• Molecular Mass: 495.87226
• Monoisotopic Mass: 494.14069461
• SMILES: CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2.O.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2.O.Cl.Cl.Cl
• InChI: InChI=1S/C24H24N4.3ClH.H2O/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24;;;;/h2-13H,14-17H2,1H3,(H,25,26);3*1H;1H2
• InChIKey: MQLRQYJDNPLIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine hydrate trihydrochloride
• IUPAC Traditional name: N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine hydrate trihydrochloride
• Synonyms: Acridin-9-yl-[4-(4-methylpiperazin-1-yl)-phenyl]amine trihydrochloride hydrate; JP-1302 trihydrochloride hydrate; Acridin-9-yl-[4-(4-methylpiperazin-1-yl)-phenyl]amine 三盐酸盐 水合物; JP-1302 三盐酸盐 水合物

Database IDs

• MDL Number: MFCD11045293
• PubChem SID: 162247295
• PubChem CID: 71311599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7790021
• LogD (pH = 7.4): 3.177713
• Log P: 4.9013166
• Molar Refractivity: 115.0224 cm^3
• Polarizability: 46.522076 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H27N4Cl3

DETAILS

Sigma Aldrich - J4899

Biochem/physiol Actions
selective a2C-adrenoceptor antagonist displayed antagonism potencies KB of 1,500, 2,200 and 16 nM at the human a2A-, a2B-, and a2C-adrenoceptor subtypes, respectively; Ki = 28 nM; produced antidepressant and antipsychotic-like effects, i.e. it effectively reduced immobility in the forced specific antagonism of the a2C-adrenoceptor may have therapeutic potential as a novel mechanism for the treatment of neuropsychiatric disorders.