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

• ChemBase ID: 18835
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c10-5-1-3-9(7(13)8-5)4-2-6(11)12/h1,3H,2,4H2,(H,11,12)(H,8,10,13)
• InChIKey: LREWQDQQBBUISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoic acid
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid; 3-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid; 3-(2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid

Database IDs

• CAS Number: 2950-82-5
• MDL Number: MFCD20502559; MFCD01471154
• PubChem SID: 160982142
• PubChem CID: 96419

CALCULATED PROPERTIES

• Acid pKa: 3.9688554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4560468
• LogD (pH = 7.4): -4.0951343
• Log P: -0.9166189
• Molar Refractivity: 41.65 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.391

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H8N2O4

DETAILS

Sigma Aldrich - CBR00556

Other Notes
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Legal Information
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