2-tert-butyl-4-chloro-5-nitropyrimidine

• ChemBase ID: 801838
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: c1(c(nc(nc1)C(C)(C)C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(nc1Cl)C(C)(C)C
• InChI: InChI=1S/C8H10ClN3O2/c1-8(2,3)7-10-4-5(12(13)14)6(9)11-7/h4H,1-3H3
• InChIKey: WRWLLLIIGUUHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-5-nitropyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloro-5-nitropyrimidine
• Synonyms: 2-TERT-BUTYL-4-CHLORO-5-NITROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1437492
• LogD (pH = 7.4): 3.1437492
• Log P: 3.1437492
• Molar Refractivity: 53.2357 cm^3
• Polarizability: 19.787628 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%