5-bromo-2-(furan-2-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 795944
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: c1(c(nc(nc1)c1occc1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1nc(ncc1Br)c1ccco1
• InChI: InChI=1S/C9H5BrN2O3/c10-5-4-11-8(6-2-1-3-15-6)12-7(5)9(13)14/h1-4H,(H,13,14)
• InChIKey: HTFJUZFDOWIVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(furan-2-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(furan-2-yl)pyrimidine-4-carboxylic acid
• Synonyms: 4-Pyrimidinecarboxylic acid, 5-bromo-2-(2-furanyl)-

Database IDs

• CAS Number: 1240598-46-2

CALCULATED PROPERTIES

• Acid pKa: 3.151415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14177723
• LogD (pH = 7.4): -1.3200186
• Log P: 2.1846201
• Molar Refractivity: 65.0313 cm^3
• Polarizability: 21.08562 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%