[3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride

• ChemBase ID: 154692
• Molecular Formular: C22H30Cl2N4O2
• Molecular Mass: 453.4052
• Monoisotopic Mass: 452.17458158
• SMILES: CN(C)CCCNc1c2ccccc2nc(n1)/C=C/c1ccc(cc1)OC.O.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc(NCCCN(C)C)c2c(n1)cccc2.O.Cl.Cl
• InChI: InChI=1S/C22H26N4O.2ClH.H2O/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H;1H2
• InChIKey: JXIVIAMOMIONKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride
• IUPAC Traditional name: [3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride
• Synonyms: N′-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N,N-dimethyl-1,3-propanediamine dihydrochloride hydrate; CP-31398 dihydrochloride hydrate

Database IDs

• MDL Number: MFCD17215956
• PubChem SID: 162248830
• PubChem CID: 71311940

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0105324
• LogD (pH = 7.4): 2.6110442
• Log P: 4.6057105
• Molar Refractivity: 113.6961 cm^3
• Polarizability: 43.694454 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥20 mg/mL
• Apperance: yellow

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... TP53(7157)mouse ... TP53(22059)rat ... TP53(24842)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H26N4O·2HCl · xH2O

DETAILS

Sigma Aldrich - PZ0115

Biochem/physiol Actions
CP-31398 dihyrochloride hydrate is a p53 stabilizer; apoptosis inducer.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.