ethyl 2-(pyrimidin-2-yl)acetate

• ChemBase ID: 66929
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(ncccn1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ncccn1
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-7-9-4-3-5-10-7/h3-5H,2,6H2,1H3
• InChIKey: DZQZAEMLHNEMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyrimidin-2-yl)acetate
• Synonyms: Ethyl 2-(pyrimidin-2-yl)acetate; 2-Pyrimidineacetic acid ethyl ester

Database IDs

• CAS Number: 63155-11-3
• MDL Number: MFCD09953517
• PubChem SID: 162032665
• PubChem CID: 12367105

CALCULATED PROPERTIES

• Acid pKa: 19.437418
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82284135
• LogD (pH = 7.4): 0.8228491
• Log P: 0.8228492
• Molar Refractivity: 43.2085 cm^3
• Polarizability: 16.697153 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%