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

• ChemBase ID: 802204
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(Cc1ncc(cc1)[N+](=O)[O-])N
• Canonical SMILES: NCCc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3-4,8H2
• InChIKey: TWNASODNSLSALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitropyridin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-nitropyridin-2-yl)ethanamine
• Synonyms: 2-(5-NITROPYRIDIN-2-YL)ETHANAMINE

Database IDs

• CAS Number: 503540-39-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.849854
• LogD (pH = 7.4): -1.925047
• Log P: 0.13981064
• Molar Refractivity: 42.8722 cm^3
• Polarizability: 16.461142 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%