1-(4-fluoro-2-methanesulfonylphenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 22100
• Molecular Formular: C12H18ClFN2O2S
• Molecular Mass: 308.7999232
• Monoisotopic Mass: 308.07615473
• SMILES: Cl.c1c(cc(c(c1)N1CCCNCC1)S(=O)(=O)C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)C)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H17FN2O2S.ClH/c1-18(16,17)12-9-10(13)3-4-11(12)15-7-2-5-14-6-8-15;/h3-4,9,14H,2,5-8H2,1H3;1H
• InChIKey: LTIDLTKBIAYGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methanesulfonylphenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-fluoro-2-methanesulfonylphenyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[4-Fluoro-2-(methylsulphonyl)phenyl]homopiperazine hydrochloride; 1-[4-Fluoro-2-(methylsulfonyl)phenyl]-homopiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692474
• PubChem SID: 160985407
• PubChem CID: 44717451

CALCULATED PROPERTIES

• Acid pKa: 19.653706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5644794
• LogD (pH = 7.4): -1.3765467
• Log P: 0.5883315
• Molar Refractivity: 70.3274 cm^3
• Polarizability: 27.158442 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false