4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol hydrochloride

• ChemBase ID: 62278
• Molecular Formular: C18H25ClN2O2S
• Molecular Mass: 368.9213
• Monoisotopic Mass: 368.13252673
• SMILES: c1(nc(c(s1)CCOc1ccccc1)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: Cc1nc(sc1CCOc1ccccc1)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C18H24N2O2S.ClH/c1-14-16(8-13-22-15-6-3-2-4-7-15)23-17(20-14)18(21)9-5-11-19-12-10-18;/h2-4,6-7,19,21H,5,8-13H2,1H3;1H
• InChIKey: KMXGGSAWCXNNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605886
• PubChem SID: 162028017
• PubChem CID: 71298636

CALCULATED PROPERTIES

• Acid pKa: 13.069822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.745641
• LogD (pH = 7.4): 0.2319222
• Log P: 2.4463959
• Molar Refractivity: 92.5669 cm^3
• Polarizability: 36.20097 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