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

• ChemBase ID: 115952
• Molecular Formular: C7H7BrN2O4
• Molecular Mass: 263.04548
• Monoisotopic Mass: 261.95891871
• SMILES: [nH]1c(=O)n(cc(c1=O)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H7BrN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)
• InChIKey: QPUZMEJUORRXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01896662
• PubChem SID: 162101388
• PubChem CID: 52903634

CALCULATED PROPERTIES

• Acid pKa: 3.1639483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.403287
• LogD (pH = 7.4): -3.6210456
• Log P: -0.09112529
• Molar Refractivity: 49.2593 cm^3
• Polarizability: 18.856506 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.626

Product Information

• Purity: 95%