ethyl 2-chloro-6-methylpyrimidine-4-carboxylate

• ChemBase ID: 74053
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(nc(cc1C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-3-13-7(12)6-4-5(2)10-8(9)11-6/h4H,3H2,1-2H3
• InChIKey: KXYPJIQULMYRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-6-methylpyrimidine-4-carboxylate
• Synonyms: Ethyl 2-chloro-6-methylpyrimidine-4-carboxylate

Database IDs

• CAS Number: 265328-14-1
• MDL Number: MFCD00662808
• PubChem SID: 162038972
• PubChem CID: 2736385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6357912
• LogD (pH = 7.4): 1.6357912
• Log P: 1.6357912
• Molar Refractivity: 49.2143 cm^3
• Polarizability: 18.668745 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%