1,3-dimethyl 2-(5-bromopyrimidin-2-yl)propanedioate

• ChemBase ID: 290919
• Molecular Formular: C9H9BrN2O4
• Molecular Mass: 289.08276
• Monoisotopic Mass: 287.97456878
• SMILES: O=C(OC)C(c1ncc(Br)cn1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ncc(cn1)Br)C(=O)OC
• InChI: InChI=1S/C9H9BrN2O4/c1-15-8(13)6(9(14)16-2)7-11-3-5(10)4-12-7/h3-4,6H,1-2H3
• InChIKey: YXNZSTOSBATLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(5-bromopyrimidin-2-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(5-bromopyrimidin-2-yl)propanedioate
• Synonyms: Dimethyl 2-(5-bromopyrimidin-2-yl)malonate

Database IDs

• CAS Number: 1291487-28-9
• PubChem SID: 180676450
• PubChem CID: 54758848

CALCULATED PROPERTIES

• Acid pKa: 10.053209
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0508323
• LogD (pH = 7.4): 1.0498813
• Log P: 1.0508448
• Molar Refractivity: 57.1435 cm^3
• Polarizability: 22.442533 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%