ethyl 2-chloropyrimidine-5-carboxylate

• ChemBase ID: 53993
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(cnc(nc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
• InChIKey: IEMKQRSOAOPKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloropyrimidine-5-carboxylate
• Synonyms: 2-Chloro-pyrimidine-5-carboxylic acid ethyl ester; 2-Chloro-5-(ethoxycarbonyl)pyrimidine; Ethyl 2-chloropyrimidine-5-carboxylate

Database IDs

• CAS Number: 89793-12-4
• MDL Number: MFCD09863164
• PubChem SID: 162058756
• PubChem CID: 10487815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3185707
• LogD (pH = 7.4): 1.3185707
• Log P: 1.3185707
• Molar Refractivity: 44.9948 cm^3
• Polarizability: 16.919247 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%