2-(4-bromopyrimidin-2-yl)acetic acid

• ChemBase ID: 803772
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: C(C(=O)O)c1nc(ccn1)Br
• Canonical SMILES: OC(=O)Cc1nccc(n1)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-4-1-2-8-5(9-4)3-6(10)11/h1-2H,3H2,(H,10,11)
• InChIKey: QQKVWLQAGUEUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromopyrimidin-2-yl)acetic acid
• IUPAC Traditional name: (4-bromopyrimidin-2-yl)acetic acid
• Synonyms: (4-BROMO-PYRIMIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 66621-83-8

CALCULATED PROPERTIES

• Acid pKa: 2.1945195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6522806
• LogD (pH = 7.4): -2.0999699
• Log P: 1.4808801
• Molar Refractivity: 42.1558 cm^3
• Polarizability: 15.910775 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%