ethyl 6-chloro-2,5-dimethylpyrimidine-4-carboxylate

• ChemBase ID: 53933
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: n1c(nc(c(c1Cl)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(C)nc(c1C)Cl
• InChI: InChI=1S/C9H11ClN2O2/c1-4-14-9(13)7-5(2)8(10)12-6(3)11-7/h4H2,1-3H3
• InChIKey: PFJNNQORFKVGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2,5-dimethylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2,5-dimethylpyrimidine-4-carboxylate
• Synonyms: 6-Chloro-2,5-dimethyl-pyrimidine-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02180838
• PubChem SID: 162058696
• PubChem CID: 50998928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3044837
• LogD (pH = 7.4): 2.304484
• Log P: 2.304484
• Molar Refractivity: 54.6559 cm^3
• Polarizability: 20.362675 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%