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

• ChemBase ID: 78426
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(ncc(c1C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
• InChIKey: XJNJPQSXRUJCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-methylpyrimidine-5-carboxylate
• Synonyms: 2-Chloro-5-(ethoxycarbonyl)-4-methylpyrimidine; Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 188781-08-0
• MDL Number: MFCD03425963
• PubChem SID: 162043193
• PubChem CID: 21220624

CALCULATED PROPERTIES

• Log P: 1.4499409
• Molar Refractivity: 49.5863 cm^3
• Polarizability: 18.666704 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4499409
• LogD (pH = 7.4): 1.4499409

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%