1-(3-chloropyridin-2-yl)-1,4-diazepane

• ChemBase ID: 297597
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1cc(c(nc1)N1CCCNCC1)Cl
• Canonical SMILES: Clc1cccnc1N1CCNCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-3-1-5-13-10(9)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-8H2
• InChIKey: CYHSXTLNQKPUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(3-Chloro-2-pyridyl)-1,4-diazepane; 1-(3-Chloro-2-pyridyl)homopiperazine; 1-(3-氯-2-吡啶)-高哌嗪

Database IDs

• CAS Number: 902837-06-3
• MDL Number: MFCD08060980
• PubChem SID: 180683128
• PubChem CID: 20114464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5944842
• LogD (pH = 7.4): -0.53427196
• Log P: 1.5861509
• Molar Refractivity: 59.0688 cm^3
• Polarizability: 22.461107 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: 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%