1-(2-methoxyethyl)-1,4-diazepane

• ChemBase ID: 101679
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCCNCC1)CCOC
• Canonical SMILES: COCCN1CCNCCC1
• InChI: InChI=1S/C8H18N2O/c1-11-8-7-10-5-2-3-9-4-6-10/h9H,2-8H2,1H3
• InChIKey: PDGPTNXEAQRUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methoxyethyl)-1,4-diazepane
• Synonyms: 1-(2-Methoxyethyl)-1,4-diazepane; 1-(2-Methoxyethyl)-1,4-diazepane; 1-(2-Methoxyethyl)homopiperazine; 1-(2-甲氧乙基)高哌嗪

Database IDs

• CAS Number: 927802-38-8
• MDL Number: MFCD09054770
• PubChem SID: 162088234
• PubChem CID: 19019833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2988315
• LogD (pH = 7.4): -3.1889863
• Log P: -0.33277467
• Molar Refractivity: 46.6524 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.036

Safety Information

• 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-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 95%