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

• ChemBase ID: 22376
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(CCNCCC1)c1c(cccn1)C
• Canonical SMILES: Cc1cccnc1N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-4-2-6-13-11(10)14-8-3-5-12-7-9-14/h2,4,6,12H,3,5,7-9H2,1H3
• InChIKey: ATUSBQCZIPECGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(3-Methylpyridin-2-yl)1,4-diazepane; 1-(3-Methylpyridin-2-yl)-1,4-diazepane; 1-(3-Methyl-2-pyridyl)homopiperazine; 1-(3-甲基-2-吡啶基)高哌嗪

Database IDs

• CAS Number: 880362-05-0
• MDL Number: MFCD08061111
• PubChem SID: 160985683
• PubChem CID: 16740663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8474821
• LogD (pH = 7.4): -0.680659
• Log P: 1.4955275
• Molar Refractivity: 59.3052 cm^3
• Polarizability: 22.34557 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5735

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-P305+P351+P338-P309-P310

Product Information

• Purity: 95%