ethyl 4-chloro-2-methylpyrimidine-5-carboxylate

• ChemBase ID: 287233
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: O=C(c1cnc(C)nc1Cl)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-3-13-8(12)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3
• InChIKey: LXIAVLIGRIDNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2134-36-3
• MDL Number: MFCD08275064
• PubChem SID: 180672764
• PubChem CID: 12677176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8175489
• LogD (pH = 7.4): 1.8175638
• Log P: 1.817564
• Molar Refractivity: 49.9867 cm^3
• Polarizability: 18.623154 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%