2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid

• ChemBase ID: 2752
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
• InChIKey: NQAUNZZEYKWTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid
• IUPAC Traditional name: @6-carboxymethyluracil; uracil-6-acetic acid
• Synonyms: (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid; 6-Carboxymethyluracil; (2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-acetic acid

Database IDs

• CAS Number: 4628-39-1
• MDL Number: MFCD00235023; MFCD00047364
• PubChem SID: 46507113; 160966200
• PubChem CID: 73271

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7702682
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0259583
• LogD (pH = 7.4): -4.571795
• Log P: -1.2950302
• Molar Refractivity: 37.8238 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.83
• LOG S: -1.63
• Solubility (Water): 4.00e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Partition Coefficient: -1.283
• Hydrophobicity(logP): -1.784

Product Information

• Purity: 95%; 95+%

DETAILS

DrugBank - DB03048

Drug information: experimental