ethyl 4-chloro-2-phenylpyrimidine-5-carboxylate

• ChemBase ID: 39765
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: n1c(c(C(=O)OCC)cnc1c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C13H11ClN2O2/c1-2-18-13(17)10-8-15-12(16-11(10)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: VXWYTPARKVGWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-phenylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-phenylpyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-2-phenyl-5-pyrimidinecarboxylate; Ethyl 4-chloro-2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 24755-82-6
• MDL Number: MFCD01935974
• PubChem SID: 161003072
• PubChem CID: 239537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.660901
• LogD (pH = 7.4): 3.6609035
• Log P: 3.6609037
• Molar Refractivity: 80.7734 cm^3
• Polarizability: 27.044088 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%