ethyl 3-acetyl-5-chloropyridine-2-carboxylate

• ChemBase ID: 51344
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(c(ncc(c1)Cl)C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)c1ncc(cc1C(=O)C)Cl
• InChI: InChI=1S/C10H10ClNO3/c1-3-15-10(14)9-8(6(2)13)4-7(11)5-12-9/h4-5H,3H2,1-2H3
• InChIKey: FRNOROCGPZNZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-acetyl-5-chloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-acetyl-5-chloropyridine-2-carboxylate
• Synonyms: Ethyl 3-acetyl-5-chloropicolinate; 3-Acetyl-5-chloro-2-(ethoxycarbonyl)pyridine; Ethyl 3-acetyl-5-chloropyridine-2-carboxylate; Ethyl 3-acetyl-5-chloro-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD16140348
• PubChem SID: 162056107
• PubChem CID: 50853238

CALCULATED PROPERTIES

• Acid pKa: 14.67676
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4634006
• LogD (pH = 7.4): 1.4634008
• Log P: 1.4634008
• Molar Refractivity: 55.5106 cm^3
• Polarizability: 21.418423 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

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

Product Information

• Purity: >95%