1-(5-nitropyridin-2-yl)-1,4-diazepane

• ChemBase ID: 22073
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(cnc(cc1)N1CCNCCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C10H14N4O2/c15-14(16)9-2-3-10(12-8-9)13-6-1-4-11-5-7-13/h2-3,8,11H,1,4-7H2
• InChIKey: HVIKXFXKZFWDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(5-nitro-2-pyridyl)-1,4-diazepane; 1-(5-Nitropyridin-2-yl)homopiperazine; 1-(5-Nitropyridin-2-yl)-1,4-diazepane; 2-(1,4-Diazepan-1-yl)-5-nitropyridine

Database IDs

• CAS Number: 287114-27-6
• MDL Number: MFCD01311911
• PubChem SID: 160985380
• PubChem CID: 2737091

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2570114
• LogD (pH = 7.4): -1.1961439
• Log P: 0.92209035
• Molar Refractivity: 61.5887 cm^3
• Polarizability: 22.470335 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%