2-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 250265
• Molecular Formular: C6H5BrN2O4
• Molecular Mass: 249.0189
• Monoisotopic Mass: 247.94326865
• SMILES: [nH]1c(=O)n(cc(c1=O)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5BrN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
• InChIKey: GQNBZFSPZLGPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (5-bromo-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: (5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 31385-63-4
• MDL Number: MFCD01416486
• PubChem SID: 164306175
• PubChem CID: 1212068

CALCULATED PROPERTIES

• Acid pKa: 2.5769327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.156211
• LogD (pH = 7.4): -3.8768358
• Log P: -0.32813802
• Molar Refractivity: 44.5599 cm^3
• Polarizability: 17.094109 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%