ethyl 2-(5-bromopyrimidin-2-yl)acetate

• ChemBase ID: 66930
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: C(=O)(Cc1ncc(cn1)Br)OCC
• Canonical SMILES: CCOC(=O)Cc1ncc(cn1)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)3-7-10-4-6(9)5-11-7/h4-5H,2-3H2,1H3
• InChIKey: WJXDNGKSVNQDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromopyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromopyrimidin-2-yl)acetate
• Synonyms: (5-Bromopyrimidin-2-yl)acetic acid ethyl ester; Ethyl 2-(5-bromopyrimidin-2-yl)acetate

Database IDs

• CAS Number: 1134327-91-5
• MDL Number: MFCD09909703
• PubChem SID: 162032666
• PubChem CID: 45789883

CALCULATED PROPERTIES

• Acid pKa: 19.407629
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.594594
• LogD (pH = 7.4): 1.594595
• Log P: 1.594595
• Molar Refractivity: 50.8313 cm^3
• Polarizability: 19.665363 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+%; 98%