ethyl 4-chloro-2-(pyridin-4-yl)pyrimidine-5-carboxylate

• ChemBase ID: 53738
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1c(c(C(=O)OCC)cnc1c1ccncc1)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1ccncc1
• InChI: InChI=1S/C12H10ClN3O2/c1-2-18-12(17)9-7-15-11(16-10(9)13)8-3-5-14-6-4-8/h3-7H,2H2,1H3
• InChIKey: ZHGXCAJGZVCTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(pyridin-4-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(pyridin-4-yl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-2-(pyridin-4-yl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 204394-36-5
• MDL Number: MFCD11047092
• PubChem SID: 162058501
• PubChem CID: 24903915

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.425586
• LogD (pH = 7.4): 2.4271169
• Log P: 2.4271364
• Molar Refractivity: 78.6165 cm^3
• Polarizability: 26.173864 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%