ethyl 2-(quinazolin-4-yl)acetate

• ChemBase ID: 803787
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: O(C(=O)Cc1ncnc2ccccc12)CC
• Canonical SMILES: CCOC(=O)Cc1ncnc2c1cccc2
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)7-11-9-5-3-4-6-10(9)13-8-14-11/h3-6,8H,2,7H2,1H3
• InChIKey: FSSSRTNFQNKUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(quinazolin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(quinazolin-4-yl)acetate
• Synonyms: ETHYL QUINAZOLIN-4-YLACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.926802
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9513243
• LogD (pH = 7.4): 1.9513627
• Log P: 1.9513632
• Molar Refractivity: 59.2538 cm^3
• Polarizability: 24.18268 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%