ethyl 4-chloro-2-ethylpyrimidine-5-carboxylate

• ChemBase ID: 240986
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(c(nc(nc1)CC)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)CC
• InChI: InChI=1S/C9H11ClN2O2/c1-3-7-11-5-6(8(10)12-7)9(13)14-4-2/h5H,3-4H2,1-2H3
• InChIKey: BWMPMYWAOKAOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16660493
• PubChem SID: 164296896
• PubChem CID: 12363083

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4665236
• LogD (pH = 7.4): 2.4665337
• Log P: 2.466534
• Molar Refractivity: 54.6136 cm^3
• Polarizability: 20.445457 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%