methyl 2-(4-chloroquinazolin-2-yl)acetate

• ChemBase ID: 813243
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: O(C(=O)Cc1nc2ccccc2c(n1)Cl)C
• Canonical SMILES: COC(=O)Cc1nc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C11H9ClN2O2/c1-16-10(15)6-9-13-8-5-3-2-4-7(8)11(12)14-9/h2-5H,6H2,1H3
• InChIKey: AFGNTESSSSIMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloroquinazolin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-chloroquinazolin-2-yl)acetate
• Synonyms: METHYL (4-CHLOROQUINAZOLIN-2-YL)ACETATE

Database IDs

• CAS Number: 944902-08-3

CALCULATED PROPERTIES

• Acid pKa: 19.43134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7186341
• LogD (pH = 7.4): 2.718636
• Log P: 2.718636
• Molar Refractivity: 60.4042 cm^3
• Polarizability: 24.284813 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%