1-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 97164
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: N1CCCN(Cc2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
• InChIKey: KZCHYFUMQQWGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(4-Fluorobenzyl)-1,4-diazepane; 1-(4-Fluorobenzyl)homopiperazine; 1-(4-fluorobenzyl)-1,4-diazepane; 1-(4-Fluorobenzyl)homopiperazine 97%; 1-(4-氟苄基)高哌嗪

Database IDs

• CAS Number: 76141-89-4
• MDL Number: MFCD00816588
• PubChem SID: 162083777
• PubChem CID: 2774433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6662753
• LogD (pH = 7.4): -1.002695
• Log P: 1.581376
• Molar Refractivity: 60.4379 cm^3
• Polarizability: 23.346273 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/0.5mm
• Hydrophobicity(logP): 2.014

Safety Information

• Storage Warning: Corrosive
• 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%; 97%