2,6-dioxo-5-(pyrrolidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 117480
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN1CCCC1
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCC1
• InChI: InChI=1S/C10H13N3O4/c14-8-6(5-13-3-1-2-4-13)7(9(15)16)11-10(17)12-8/h1-5H2,(H,15,16)(H2,11,12,14,17)
• InChIKey: QFBAEOUOXKOGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-5-(pyrrolidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dioxo-5-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrimidine-4-carboxylic acid
• Synonyms: 2,6-dioxo-5-(pyrrolidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09850594
• PubChem SID: 162089483
• PubChem CID: 17595304

CALCULATED PROPERTIES

• Acid pKa: 2.8103793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7298331
• LogD (pH = 7.4): -3.7437408
• Log P: -3.72974
• Molar Refractivity: 58.6742 cm^3
• Polarizability: 22.067087 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.831

Product Information

• Purity: 95+%