1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 235423
• Molecular Formular: C7H8N2O5
• Molecular Mass: 200.14882
• Monoisotopic Mass: 200.04332137
• SMILES: c1(c(=O)[nH]c(=O)n(c1)CCO)C(=O)O
• Canonical SMILES: OCCn1cc(C(=O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O5/c10-2-1-9-3-4(6(12)13)5(11)8-7(9)14/h3,10H,1-2H2,(H,12,13)(H,8,11,14)
• InChIKey: QPRYPGHJYLTYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-2,4-dioxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD22056418
• PubChem SID: 164291333
• PubChem CID: 71755508

CALCULATED PROPERTIES

• Acid pKa: 2.9599378
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.233448
• LogD (pH = 7.4): -5.2158647
• Log P: -1.7344738
• Molar Refractivity: 43.2326 cm^3
• Polarizability: 16.525 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.127

Product Information

• Purity: 95%