5-bromo-N-ethyl-3-nitropyridin-2-amine

• ChemBase ID: 90147
• Molecular Formular: C7H8BrN3O2
• Molecular Mass: 246.06132
• Monoisotopic Mass: 244.97998851
• SMILES: n1c(c(cc(c1)Br)[N+](=O)[O-])NCC
• Canonical SMILES: CCNc1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H8BrN3O2/c1-2-9-7-6(11(12)13)3-5(8)4-10-7/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: XQDUACRLXPWNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-ethyl-3-nitropyridin-2-amine
• Synonyms: 5-Bromo-N-ethyl-3-nitropyridin-2-amine; 5-Bromo-N-ethyl-3-nitropyridin-2-amine; 5-Bromo-2-(ethylamino)-3-nitropyridine

Database IDs

• CAS Number: 26820-37-1
• PubChem SID: 162104763
• PubChem CID: 24903129

CALCULATED PROPERTIES

• Acid pKa: 15.460002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5383518
• LogD (pH = 7.4): 2.5383537
• Log P: 2.538354
• Molar Refractivity: 53.1003 cm^3
• Polarizability: 19.174562 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%