5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 30139
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN(C)C
• Canonical SMILES: CN(Cc1c(=O)[nH]c(=O)[nH]c1C(=O)O)C
• InChI: InChI=1S/C8H11N3O4/c1-11(2)3-4-5(7(13)14)9-8(15)10-6(4)12/h3H2,1-2H3,(H,13,14)(H2,9,10,12,15)
• InChIKey: RGQSUXJZSSRCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
• Synonyms: 5-Dimethylaminomethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid; 5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01346685
• PubChem SID: 160993446
• PubChem CID: 1514892

CALCULATED PROPERTIES

• Acid pKa: 2.9188802
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.135713
• LogD (pH = 7.4): -4.1625767
• Log P: -4.135862
• Molar Refractivity: 51.1332 cm^3
• Polarizability: 19.138435 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%