1-(6-methylpyridin-2-yl)-1,4-diazepane

• ChemBase ID: 297659
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: Cc1cccc(n1)N1CCCNCC1
• Canonical SMILES: Cc1cccc(n1)N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-4-2-5-11(13-10)14-8-3-6-12-7-9-14/h2,4-5,12H,3,6-9H2,1H3
• InChIKey: JKXRJULPFYHASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(6-Methylpyridin-2-yl)-1,4-diazepane; 1-(6-Methyl-2-pyridyl)homopiperazine; 1-(6-甲基-2-哌啶基)高哌嗪

Database IDs

• CAS Number: 880361-95-5
• MDL Number: MFCD08061041
• PubChem SID: 180683190
• PubChem CID: 24208848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3427572
• LogD (pH = 7.4): -1.0587276
• Log P: 1.1134763
• Molar Refractivity: 58.8555 cm^3
• Polarizability: 22.345692 Å^3
• Polar Surface Area: 28.16 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: UN3259
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 99%