2-(5-nitropyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803843
• Molecular Formular: C6H8N4O2
• Molecular Mass: 168.15332
• Monoisotopic Mass: 168.06472552
• SMILES: C(Cc1ncc(cn1)[N+](=O)[O-])N
• Canonical SMILES: NCCc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H8N4O2/c7-2-1-6-8-3-5(4-9-6)10(11)12/h3-4H,1-2,7H2
• InChIKey: CRFDGQRHSBRLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitropyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-nitropyrimidin-2-yl)ethanamine
• Synonyms: 2-(5-NITROPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.326346
• LogD (pH = 7.4): -2.11782
• Log P: -0.2080971
• Molar Refractivity: 41.7263 cm^3
• Polarizability: 15.629261 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%