2-(piperidin-3-yl)azepane

• ChemBase ID: 296121
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: C1CCC(NCC1)C1CCCNC1
• Canonical SMILES: C1CCNC(CC1)C1CCCNC1
• InChI: InChI=1S/C11H22N2/c1-2-6-11(13-8-3-1)10-5-4-7-12-9-10/h10-13H,1-9H2
• InChIKey: NILYFVLXUNTUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)azepane
• IUPAC Traditional name: 2-(piperidin-3-yl)azepane
• Synonyms: 2-(3-Piperidinyl)hexamethyleneimine; 2-(3-Piperidinyl)hexahydroazepine; 2-(3-Piperidinyl)azepane; 2-(3-哌啶基)氮杂环庚烷, tech

Database IDs

• CAS Number: 912771-29-0
• MDL Number: MFCD08277605
• PubChem SID: 180681652
• PubChem CID: 16740519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.862839
• LogD (pH = 7.4): -3.1337755
• Log P: 1.307739
• Molar Refractivity: 55.9822 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 90%