5-nitro-N-propylpyridin-2-amine

• ChemBase ID: 296458
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: CCCNc1ccc(cn1)[N+](=O)[O-]
• Canonical SMILES: CCCNc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O2/c1-2-5-9-8-4-3-7(6-10-8)11(12)13/h3-4,6H,2,5H2,1H3,(H,9,10)
• InChIKey: KZWODZHPEMBNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-N-propylpyridin-2-amine
• IUPAC Traditional name: 5-nitro-N-propylpyridin-2-amine
• Synonyms: 5-Nitro-2-(n-propylamino)pyridine; 5-硝基-2-丙氨基)吡啶

Database IDs

• CAS Number: 25948-11-2
• EC Number: 247-357-0
• MDL Number: MFCD00084819
• PubChem SID: 180681989
• PubChem CID: 117675

CALCULATED PROPERTIES

• Acid pKa: 19.415182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6420826
• LogD (pH = 7.4): 1.6421231
• Log P: 1.6421236
• Molar Refractivity: 50.0015 cm^3
• Polarizability: 17.995028 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%