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

• ChemBase ID: 62196
• Molecular Formular: C17H21ClF2N2O2S
• Molecular Mass: 390.8756464
• Monoisotopic Mass: 390.09803304
• SMILES: c1(nc(c(s1)COc1cc(c(cc1)F)F)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: Cc1nc(sc1COc1ccc(c(c1)F)F)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C17H20F2N2O2S.ClH/c1-11-15(10-23-12-3-4-13(18)14(19)9-12)24-16(21-11)17(22)5-2-7-20-8-6-17;/h3-4,9,20,22H,2,5-8,10H2,1H3;1H
• InChIKey: IIGWRWWWIWXRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3,4-difluorophenoxymethyl)-4-methyl-1,3-thiazol-2-yl]azepan-4-ol hydrochloride
• IUPAC Traditional name: 4-[5-(3,4-difluorophenoxymethyl)-4-methyl-1,3-thiazol-2-yl]azepan-4-ol hydrochloride
• Synonyms: 4-[5-(3,4-Difluoro-phenoxymethyl)-4-methyl-thiazol-2-yl]-azepan-4-ol hydrochloride

Database IDs

• MDL Number: MFCD21605831
• PubChem SID: 162027935
• PubChem CID: 71298580

CALCULATED PROPERTIES

• Acid pKa: 12.951722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7465035
• LogD (pH = 7.4): 0.24746066
• Log P: 2.4431386
• Molar Refractivity: 88.1343 cm^3
• Polarizability: 33.876255 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false