ethyl 2-chloroquinazoline-4-carboxylate

• ChemBase ID: 287903
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: CCOC(=O)c1nc(Cl)nc2ccccc12
• Canonical SMILES: CCOC(=O)c1nc(Cl)nc2c1cccc2
• InChI: InChI=1S/C11H9ClN2O2/c1-2-16-10(15)9-7-5-3-4-6-8(7)13-11(12)14-9/h3-6H,2H2,1H3
• InChIKey: KLQNJTKSLRIEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloroquinazoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloroquinazoline-4-carboxylate
• Synonyms: Ethyl 2-chloroquinazoline-4-carboxylate

Database IDs

• CAS Number: 1092352-52-7
• MDL Number: MFCD11518957
• PubChem SID: 180673434
• PubChem CID: 52988110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.879748
• LogD (pH = 7.4): 2.879748
• Log P: 2.879748
• Molar Refractivity: 60.701 cm^3
• Polarizability: 24.329834 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%