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

• ChemBase ID: 62287
• Molecular Formular: C18H24ClFN2O2S
• Molecular Mass: 386.9117632
• Monoisotopic Mass: 386.12310492
• SMILES: c1(nc(c(s1)CCOc1c(F)cccc1)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: Cc1nc(sc1CCOc1ccccc1F)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C18H23FN2O2S.ClH/c1-13-16(7-12-23-15-6-3-2-5-14(15)19)24-17(21-13)18(22)8-4-10-20-11-9-18;/h2-3,5-6,20,22H,4,7-12H2,1H3;1H
• InChIKey: RXPDLONNCYMYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605891
• PubChem SID: 162028026
• PubChem CID: 71298641

CALCULATED PROPERTIES

• Acid pKa: 13.06982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.602939
• LogD (pH = 7.4): 0.3746245
• Log P: 2.589098
• Molar Refractivity: 92.7833 cm^3
• Polarizability: 35.891823 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