1-(4-fluorophenyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 297802
• Molecular Formular: C11H17Cl2FN2
• Molecular Mass: 267.1704832
• Monoisotopic Mass: 266.07528213
• SMILES: c1cc(ccc1N1CCCNCC1)F.Cl.Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C11H15FN2.2ClH/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;;/h2-5,13H,1,6-9H2;2*1H
• InChIKey: VNHSMVFRBNWKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,4-diazepane dihydrochloride
• Synonyms: 4-FPHP?2HCl; 1-(4-Fluorophenyl)homopiperazine dihydrochloride; 1-(4-氟苯基)高哌嗪二盐酸盐

Database IDs

• CAS Number: 263409-96-7
• MDL Number: MFCD08436121
• PubChem SID: 180683333
• PubChem CID: 16119681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4475776
• LogD (pH = 7.4): -0.4968584
• Log P: 1.748023
• Molar Refractivity: 56.3238 cm^3
• Polarizability: 21.122442 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-223°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%