6,7-bis(2-methoxyethoxy)quinazolin-4-ol

• ChemBase ID: 172968
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c1(c(cc2c(c1)c(ncn2)O)OCCOC)OCCOC
• Canonical SMILES: COCCOc1cc2c(cc1OCCOC)ncnc2O
• InChI: InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17)
• InChIKey: PMQWTUWLIGJTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-bis(2-methoxyethoxy)quinazolin-4-ol
• IUPAC Traditional name: 6,7-bis(2-methoxyethoxy)quinazolin-4-ol
• Synonyms: 6,7-Di(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one; 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one; CP-380736; 6,7-bis(2-Methoxyethoxy)-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 179688-29-0
• PubChem SID: 164228878
• PubChem CID: 2809007

CALCULATED PROPERTIES

• Acid pKa: 12.958918
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.306648
• LogD (pH = 7.4): 1.3066598
• Log P: 1.3066612
• Molar Refractivity: 76.1083 cm^3
• Polarizability: 30.465464 Å^3
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 185-189°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M262635

An intermediate in the synthesis of Erlotinib (E625000).