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

• ChemBase ID: 68186
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: [nH]1c(=O)[nH]c(=O)c(c1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
• InChIKey: LIVYMRJSNFHYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-nitro-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Nitro-6-methyluracil; 6-Methyl-5-nitro-1H-pyrimidine-2,4-dione; 6-Methyl-5-nitro-uracil; 5-Nitro-6-methyluracil; NSC 40201; 2,4-Dihydroxy-6-methyl-5-nitropyrimidine; 2,4-Dihydroxy-6-methyl-5-nitropyrimidine; 5-Nitro-6-methyluracil

Database IDs

• CAS Number: 16632-21-6
• EC Number: 240-688-1
• MDL Number: MFCD00047362
• PubChem SID: 162033918
• PubChem CID: 85523

CALCULATED PROPERTIES

• Acid pKa: 7.3997397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8976042
• LogD (pH = 7.4): -1.188497
• Log P: -0.89223003
• Molar Refractivity: 38.0821 cm^3
• Polarizability: 13.616675 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Hot Methanol; Hot Water
• Apperance: Light Yellow Crystalline Solid
• Melting Point: 290-291°C dec.

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95+%; 98%; 99%

DETAILS

Toronto Research Chemicals - D453250

A synthetic intermediate