1-(pyridin-2-yl)-1,4-diazepane

• ChemBase ID: 18635
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: N1(c2ncccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1ccccn1
• InChI: InChI=1S/C10H15N3/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13/h1-2,4,6,11H,3,5,7-9H2
• InChIKey: YIVVBOYHOANILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-yl)-1,4-diazepane
• Synonyms: 1-Pyridin-2-yl-[1,4]diazepane; 1-(2-Pyridinyl-1,4-diazepane); 1-(2-Pyridyl)homopiperazine; 1-(2-吡啶基)-高哌嗪

Database IDs

• CAS Number: 287114-32-3
• MDL Number: MFCD06409204
• PubChem SID: 160981942
• PubChem CID: 2772402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2616808
• LogD (pH = 7.4): -1.1813006
• Log P: 0.98210615
• Molar Refractivity: 54.264 cm^3
• Polarizability: 20.579075 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104°C/0.4mm

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98%