2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 102833
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: OC(=O)c1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: steviolbioside
• Synonyms: Uracil-5-carboxylic acid; 2,4-Dihydroxypyrimidine-5-carboxylic acid; 2,4-Dihydroxypyrimidine-5-carboxylic acid; Isoorotic acid; URACIL-5-CARBOXYLIC ACID; 2,4-Dihydroxypyrimidine-5-carboxylic acid; 5-CARBOXYURACIL; Uracil 5-carboxylic acid; 异乳清酸; 脲嘧啶-5-羧酸; 2,4-二羟基嘧啶-5-羧酸

Database IDs

• CAS Number: 59299-01-3; 23945-44-0
• EC Number: 245-947-2
• MDL Number: MFCD00006023
• PubChem SID: 162090288; 24847711
• PubChem CID: 90301

CALCULATED PROPERTIES

• Acid pKa: 2.8004754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9085512
• LogD (pH = 7.4): -4.764243
• Log P: -1.2680479
• Molar Refractivity: 32.0436 cm^3
• Polarizability: 12.221098 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 °C (dec.)(lit.); 283°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H4N2O4

DETAILS

MP Biomedicals - 02103206

Crystalline

MP Biomedicals - 05205790

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126268

Packaging
1, 5 g in glass bottle