ethyl 4-chloroquinazoline-6-carboxylate

• ChemBase ID: 287635
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: O=C(c1cc2c(Cl)ncnc2cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C11H9ClN2O2/c1-2-16-11(15)7-3-4-9-8(5-7)10(12)14-6-13-9/h3-6H,2H2,1H3
• InChIKey: ADKCJHRCXSXELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloroquinazoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloroquinazoline-6-carboxylate
• Synonyms: Ethyl 4-chloroquinazoline-6-carboxylate

Database IDs

• CAS Number: 155960-94-4
• MDL Number: MFCD09702011
• PubChem SID: 180673166
• PubChem CID: 10354130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6095657
• LogD (pH = 7.4): 2.6095693
• Log P: 2.6095693
• Molar Refractivity: 61.4405 cm^3
• Polarizability: 24.264793 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%