1-(6-chloro-3-nitropyridin-2-yl)azepane

• ChemBase ID: 53415
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1(c([N+](=O)[O-])ccc(n1)Cl)N1CCCCCC1
• Canonical SMILES: Clc1ccc(c(n1)N1CCCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14ClN3O2/c12-10-6-5-9(15(16)17)11(13-10)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2
• InChIKey: BBVYEOPHSWKAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-3-nitropyridin-2-yl)azepane
• IUPAC Traditional name: 1-(6-chloro-3-nitropyridin-2-yl)azepane
• Synonyms: 1-(6-Chloro-3-nitropyridin-2-yl)azepane

Database IDs

• MDL Number: MFCD11206177
• PubChem SID: 162058178
• PubChem CID: 43152682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5172155
• LogD (pH = 7.4): 3.5172157
• Log P: 3.5172157
• Molar Refractivity: 68.577 cm^3
• Polarizability: 24.764404 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%