1-(2,4-dichloropyrimidin-5-yl)-2-nitroethan-1-ol

• ChemBase ID: 801418
• Molecular Formular: C6H5Cl2N3O3
• Molecular Mass: 238.0282
• Monoisotopic Mass: 236.9707964
• SMILES: C(C[N+](=O)[O-])(O)c1c(nc(nc1)Cl)Cl
• Canonical SMILES: [O-][N+](=O)CC(c1cnc(nc1Cl)Cl)O
• InChI: InChI=1S/C6H5Cl2N3O3/c7-5-3(1-9-6(8)10-5)4(12)2-11(13)14/h1,4,12H,2H2
• InChIKey: UCHNCRCOHKEBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichloropyrimidin-5-yl)-2-nitroethan-1-ol
• IUPAC Traditional name: 1-(2,4-dichloropyrimidin-5-yl)-2-nitroethanol
• Synonyms: 1-(2,4-DICHLOROPYRIMIDIN-5-YL)-2-NITROETHANOL

CALCULATED PROPERTIES

• Acid pKa: 7.2399683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92441136
• LogD (pH = 7.4): 0.5445763
• Log P: 0.93223464
• Molar Refractivity: 50.1875 cm^3
• Polarizability: 19.05024 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%