1-ethyl-1,4-diazepane

• ChemBase ID: 266582
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CCCNCC1)CC
• Canonical SMILES: CCN1CCNCCC1
• InChI: InChI=1S/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3
• InChIKey: CWFLFGDTTKLLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,4-diazepane
• IUPAC Traditional name: 1-ethyl-1,4-diazepane
• Synonyms: 1-ethyl-1,4-diazepane; 1-Ethylhomopiperazine; 1-乙基高哌嗪

Database IDs

• CAS Number: 3619-73-6
• MDL Number: MFCD06808650; MFCD00046119
• Beilstein Number: 605511
• PubChem SID: 164322492
• PubChem CID: 7577538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.284255
• LogD (pH = 7.4): -3.1623683
• Log P: 0.0710088
• Molar Refractivity: 40.3575 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/12mm
• Density: 0.904
• Refractive Index: 1.4780
• Hydrophobicity(logP): 0.45

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: 95%; 98+%