1-(3-fluorophenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 98403
• Molecular Formular: C11H16ClFN2
• Molecular Mass: 230.7095432
• Monoisotopic Mass: 230.09860442
• SMILES: N1(c2cc(ccc2)F)CCCNCC1.Cl
• Canonical SMILES: Fc1cccc(c1)N1CCNCCC1.Cl
• InChI: InChI=1S/C11H15FN2.ClH/c12-10-3-1-4-11(9-10)14-7-2-5-13-6-8-14;/h1,3-4,9,13H,2,5-8H2;1H
• InChIKey: QFTMSGGXZHVBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(3-fluorophenyl)-1,4-diazepane hydrochloride
• Synonyms: 3-FPHP?HCl; 1-(3-Fluorophenyl)homopiperazine monohydrochloride; 1-(3-Fluorophenyl)-1,4-diazepane hydrochloride; 3-FPHP hydrochloride; 1-(3-Fluorophenyl)homopiperazine hydrochloride; 1-(3-氟苯基)高哌嗪 单盐酸盐

Database IDs

• CAS Number: 934991-99-8
• MDL Number: MFCD09953903
• PubChem SID: 162105108
• PubChem CID: 16119677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4448338
• LogD (pH = 7.4): -0.4740182
• Log P: 1.748023
• Molar Refractivity: 56.3238 cm^3
• Polarizability: 21.122606 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191°C; 189°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%