ethyl 4-chloropyrimidine-5-carboxylate

• ChemBase ID: 66873
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1nc(c(cn1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cncnc1Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
• InChIKey: AZJAMMCCAZZXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloropyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloropyrimidine-5-carboxylate

Database IDs

• CAS Number: 41103-17-7
• MDL Number: MFCD07371659
• PubChem SID: 162032609
• PubChem CID: 12684326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2342409
• LogD (pH = 7.4): 1.2342422
• Log P: 1.2342422
• Molar Refractivity: 45.3623 cm^3
• Polarizability: 16.875452 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+%; 98%