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

• ChemBase ID: 62231
• Molecular Formular: C18H24ClFN2O2S
• Molecular Mass: 386.9117632
• Monoisotopic Mass: 386.12310492
• SMILES: c1(nc(c(s1)CCOc1ccc(F)cc1)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: Fc1ccc(cc1)OCCc1sc(nc1C)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C18H23FN2O2S.ClH/c1-13-16(7-12-23-15-5-3-14(19)4-6-15)24-17(21-13)18(22)8-2-10-20-11-9-18;/h3-6,20,22H,2,7-12H2,1H3;1H
• InChIKey: DMVOYMOWZHWISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605858
• PubChem SID: 162027970
• PubChem CID: 71298602

CALCULATED PROPERTIES

• Acid pKa: 13.069822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.602939
• LogD (pH = 7.4): 0.37462413
• Log P: 2.589098
• Molar Refractivity: 92.7833 cm^3
• Polarizability: 35.891315 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