4-{5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride

• ChemBase ID: 62195
• Molecular Formular: C18H23ClF2N2O2S
• Molecular Mass: 404.9022264
• Monoisotopic Mass: 404.11368311
• SMILES: c1(nc(c(s1)CCOc1cc(c(cc1)F)F)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: Cc1nc(sc1CCOc1ccc(c(c1)F)F)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C18H22F2N2O2S.ClH/c1-12-16(5-10-24-13-3-4-14(19)15(20)11-13)25-17(22-12)18(23)6-2-8-21-9-7-18;/h3-4,11,21,23H,2,5-10H2,1H3;1H
• InChIKey: FZJGLVUBAAEBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride
• IUPAC Traditional name: 4-{5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride
• Synonyms: 4-{5-[2-(3,4-Difluoro-phenoxy)-ethyl]-4-methyl-thiazol-2-yl}-azepan-4-ol hydrochloride

Database IDs

• MDL Number: MFCD21605830
• PubChem SID: 162027934
• PubChem CID: 71298579

CALCULATED PROPERTIES

• Acid pKa: 13.069822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4602371
• LogD (pH = 7.4): 0.51732606
• Log P: 2.7317998
• Molar Refractivity: 92.9997 cm^3
• Polarizability: 35.626152 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false