2,4-dichloro-6-methyl-5-nitropyrimidine

• ChemBase ID: 67796
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: c1(nc(c(c(n1)C)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O2/c1-2-3(10(11)12)4(6)9-5(7)8-2/h1H3
• InChIKey: NBCOZXBHPKSFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methyl-5-nitropyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-methyl-5-nitropyrimidine
• Synonyms: 2,4-Dichloro-6-methyl-5-nitropyrimidine; 2,4-Dichloro-5-nitro-6-methylpyrimidine; 2,4-Dichloro-6-methyl-5-nitro-pyrimidine; 2,4-Dichloro-5-nitro-6-methylpyrimidine; Methyl 2,6-Dichloro-5-nitropyrimidine; NSC 122005

Database IDs

• CAS Number: 13162-26-0
• MDL Number: MFCD00023196
• PubChem SID: 162033531
• PubChem CID: 275294

CALCULATED PROPERTIES

• Molar Refractivity: 44.999 cm^3
• Polarizability: 16.469889 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.853862
• LogD (pH = 7.4): 1.853862
• Log P: 1.853862

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Ether; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 52 - 54°C; 52-54°C
• Hydrophobicity(logP): 1.226

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - D435450

A synthetic intermediate