5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 85714
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: [nH]1c(=O)c(c[nH]c1=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
• InChIKey: TUARVSWVPPVUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-nitrouracil
• Synonyms: 2,4-Dihydroxy-5-nitropyrimidine; 2,4-Dihydroxy-5-nitropyrimidine; 5-Nitropyrimidine-2,4(1H,3H)-dione; 5-Nitrouracil; 5-Nitrouracil; 5-nitropyrimidine-2,4(1H,3H)-dione; 2,4-DIHYDROXY-5-NITRO PYRIMIDINE; 5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-Nitro-2,4(1H,3H)-pyrimidinedione; 5-Nitro-2,4-dihydroxypyrimidine; 5-Nitropyrimidine-2,4-diol; NSC 9790; 2,4-二羟基-5-硝基嘧啶; 5-硝基脲嘧啶; 5-硝基尿嘧啶

Database IDs

• CAS Number: 611-08-5
• EC Number: 210-250-4
• MDL Number: MFCD00006021
• Beilstein Number: 10410
• PubChem SID: 162072830; 24888333
• PubChem CID: 69135

CALCULATED PROPERTIES

• Acid pKa: 5.998607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.203101
• LogD (pH = 7.4): -2.3937576
• Log P: -1.0850028
• Molar Refractivity: 31.2588 cm^3
• Polarizability: 11.83645 Å^3
• Polar Surface Area: 101.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid; white to light yellow crystalline
• Melting Point: >300 °C(lit.); >300°C; >300°C dec.; ca 300°C
• Hydrophobicity(logP): -0.593

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• RTECS: UV9104545
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H3N3O4

DETAILS

MP Biomedicals - 05208040

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102469

Light yellow crystals

Sigma Aldrich - 852767

Application
Enzyme inhibitor.
Packaging
25, 100 g in glass bottle