5-nitro-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 40854
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(cnc(cc1)N1CCCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C9H11N3O2/c13-12(14)8-3-4-9(10-7-8)11-5-1-2-6-11/h3-4,7H,1-2,5-6H2
• InChIKey: URFBPCUSVFCNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-Nitro-2-(1-pyrrolidinyl)pyridine; 5-nitro-2-pyrrolidin-1-ylpyridine

Database IDs

• CAS Number: 26820-63-3
• MDL Number: MFCD00119573
• PubChem SID: 162045617
• PubChem CID: 316823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8036566
• LogD (pH = 7.4): 1.8038539
• Log P: 1.8038565
• Molar Refractivity: 53.5089 cm^3
• Polarizability: 19.110682 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C
• Hydrophobicity(logP): 1.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%