3-(4-chlorophenyl)-5H,6H,7H,8H,9H-1,4λ5-[1,3λ5]thiazolo[3,2-a][1λ5]azepin-4-ylium bromide

• ChemBase ID: 229742
• Molecular Formular: C14H15BrClNS
• Molecular Mass: 344.6976
• Monoisotopic Mass: 342.97971017
• SMILES: [n+]12c(csc1CCCCC2)c1ccc(cc1)Cl.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc2[n+]1CCCCC2.[Br-]
• InChI: InChI=1S/C14H15ClNS.BrH/c15-12-7-5-11(6-8-12)13-10-17-14-4-2-1-3-9-16(13)14;/h5-8,10H,1-4,9H2;1H/q+1;/p-1
• InChIKey: ZUKLHBHITCMVEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5H,6H,7H,8H,9H-1,4λ^5-[1,3λ^5]thiazolo[3,2-a][1λ^5]azepin-4-ylium bromide
• IUPAC Traditional name: 3-(4-chlorophenyl)-5H,6H,7H,8H,9H-1,4λ^5-[1,3λ^5]thiazolo[3,2-a][1λ^5]azepin-4-ylium bromide
• Synonyms: 3-(4-Chloro-phenyl)-6,7,8,9-tetrahydro-5H-thiazolo[3,2-a]azepin-4-ylium; bromide

Database IDs

• MDL Number: MFCD06660616
• PubChem SID: 164285652
• PubChem CID: 16226672

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.010282921
• LogD (pH = 7.4): 0.010282921
• Log P: 0.010282921
• Molar Refractivity: 83.3318 cm^3
• Polarizability: 29.493202 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%