4-chloro-7-(2-chloroethoxy)-6-(2-methoxyethoxy)quinazoline

• ChemBase ID: 164142
• Molecular Formular: C13H14Cl2N2O3
• Molecular Mass: 317.16786
• Monoisotopic Mass: 316.03814768
• SMILES: c1c(c(cc2c1ncnc2Cl)OCCOC)OCCCl
• Canonical SMILES: COCCOc1cc2c(Cl)ncnc2cc1OCCCl
• InChI: InChI=1S/C13H14Cl2N2O3/c1-18-4-5-20-11-6-9-10(16-8-17-13(9)15)7-12(11)19-3-2-14/h6-8H,2-5H2,1H3
• InChIKey: HFGVHQGBDDTDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183322-20-5
• PubChem SID: 162258277
• PubChem CID: 18925091

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5514107
• LogD (pH = 7.4): 2.5514557
• Log P: 2.5514562
• Molar Refractivity: 77.9798 cm^3
• Polarizability: 31.110474 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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