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

• ChemBase ID: 54639
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1c(c(C(=O)OCC)cnc1c1ncccc1)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1ccccn1
• InChI: InChI=1S/C12H10ClN3O2/c1-2-18-12(17)8-7-15-11(16-10(8)13)9-5-3-4-6-14-9/h3-7H,2H2,1H3
• InChIKey: AYNYPYWIKDZADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(pyridin-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(pyridin-2-yl)pyrimidine-5-carboxylate
• Synonyms: 4-Chloro-5-(ethoxycarbonyl)-2-(pyridin-2-yl)pyrimidine; 2-[4-Chloro-5-(ethoxycarbonyl)pyrimidin-2-yl]pyridine; Ethyl 4-chloro-2-(pyridin-2-yl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 1044770-41-3
• MDL Number: MFCD11047090
• PubChem SID: 162059402
• PubChem CID: 24903913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8142192
• LogD (pH = 7.4): 2.8142493
• Log P: 2.8142495
• Molar Refractivity: 78.2445 cm^3
• Polarizability: 26.18241 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%