6,7-bis(2-chloroethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine hydrochloride

• ChemBase ID: 162242
• Molecular Formular: C20H18Cl3N3O2
• Molecular Mass: 438.73482
• Monoisotopic Mass: 437.04645987
• SMILES: c1c(c(cc2c1ncnc2Nc1cccc(c1)C#C)OCCCl)OCCCl.Cl
• Canonical SMILES: ClCCOc1cc2c(ncnc2cc1OCCCl)Nc1cccc(c1)C#C.Cl
• InChI: InChI=1S/C20H17Cl2N3O2.ClH/c1-2-14-4-3-5-15(10-14)25-20-16-11-18(26-8-6-21)19(27-9-7-22)12-17(16)23-13-24-20;/h1,3-5,10-13H,6-9H2,(H,23,24,25);1H
• InChIKey: MCJCPYXGLTWKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-bis(2-chloroethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine hydrochloride
• IUPAC Traditional name: 6,7-bis(2-chloroethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine hydrochloride
• Synonyms: 6,7-Bis(2-chloroethoxy)-N-(3-ethynylphenyl)-4-quinazolinamine Monohydrochloride; [6,7-Bis(2-chloroethoxy)-quinazolin-4-yl]-(3-ethynylphenyl)amine Hydrochloride; 6,7-Bis(2-chloroethoxy)-N-(3-ethynylphenyl)-4-quinazolinamine Hydrochloride

Database IDs

• CAS Number: 183320-00-5
• PubChem SID: 162256377
• PubChem CID: 18925063

CALCULATED PROPERTIES

• Acid pKa: 16.146852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.573772
• LogD (pH = 7.4): 4.6232486
• Log P: 4.623918
• Molar Refractivity: 104.3855 cm^3
• Polarizability: 41.70754 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Pink Solid