7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride

• ChemBase ID: 269889
• Molecular Formular: C9H11ClFNS
• Molecular Mass: 219.7067432
• Monoisotopic Mass: 219.02847626
• SMILES: c12c(SCCNC2)ccc(c1)F.Cl
• Canonical SMILES: Fc1ccc2c(c1)CNCCS2.Cl
• InChI: InChI=1S/C9H10FNS.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: XDUNWTIOKNRRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride
• IUPAC Traditional name: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride
• Synonyms: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride

Database IDs

• MDL Number: MFCD17167168
• PubChem SID: 164325799
• PubChem CID: 50988618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0596958
• LogD (pH = 7.4): 0.5345136
• Log P: 1.8713033
• Molar Refractivity: 50.5155 cm^3
• Polarizability: 19.339855 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%