4-chloro-6,7-bis(2-chloroethoxy)quinazoline

• ChemBase ID: 164144
• Molecular Formular: C12H11Cl3N2O2
• Molecular Mass: 321.58694
• Monoisotopic Mass: 319.98861064
• SMILES: c1(c(cc2c(c1)c(ncn2)Cl)OCCCl)OCCCl
• Canonical SMILES: ClCCOc1cc2c(Cl)ncnc2cc1OCCCl
• InChI: InChI=1S/C12H11Cl3N2O2/c13-1-3-18-10-5-8-9(16-7-17-12(8)15)6-11(10)19-4-2-14/h5-7H,1-4H2
• InChIKey: WXAZLCUYDRYLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-bis(2-chloroethoxy)quinazoline
• IUPAC Traditional name: 4-chloro-6,7-bis(2-chloroethoxy)quinazoline
• Synonyms: 4-Chloro-6,7-bis-(2-chloroethoxy)quinazoline

Database IDs

• CAS Number: 183322-21-6
• PubChem SID: 162258279
• PubChem CID: 18925038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2628758
• LogD (pH = 7.4): 3.2629209
• Log P: 3.2629216
• Molar Refractivity: 76.2796 cm^3
• Polarizability: 30.426104 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C365052

An intermediate in the synthesis of Erlotinib.