ethyl 2-chloro-4-methoxypyrimidine-5-carboxylate

• ChemBase ID: 65739
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: n1c(ncc(c1OC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1OC)Cl
• InChI: InChI=1S/C8H9ClN2O3/c1-3-14-7(12)5-4-10-8(9)11-6(5)13-2/h4H,3H2,1-2H3
• InChIKey: SITLDRDUSPWTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methoxypyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-methoxypyrimidine-5-carboxylate
• Synonyms: Ethyl 2-chloro-4-methoxypyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD22199254
• PubChem SID: 162031478
• PubChem CID: 57637696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7553569
• LogD (pH = 7.4): 1.755357
• Log P: 1.755357
• Molar Refractivity: 51.7715 cm^3
• Polarizability: 19.485584 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%