3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-aminohexanoate hydrobromide

• ChemBase ID: 201025
• Molecular Formular: C21H21BrFNO4
• Molecular Mass: 450.2981432
• Monoisotopic Mass: 449.06379838
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCN)cc2)c1ccc(cc1)F.Br
• Canonical SMILES: NCCCCCC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F.Br
• InChI: InChI=1S/C21H20FNO4.BrH/c22-15-7-5-14(6-8-15)18-13-26-19-12-16(9-10-17(19)21(18)25)27-20(24)4-2-1-3-11-23;/h5-10,12-13H,1-4,11,23H2;1H
• InChIKey: JSIBFKGTOPBZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-aminohexanoate hydrobromide
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-oxochromen-7-yl 6-aminohexanoate hydrobromide

Database IDs

• PubChem SID: 164256935
• PubChem CID: 52993891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5542246
• LogD (pH = 7.4): 0.97400486
• Log P: 3.5782127
• Molar Refractivity: 99.1051 cm^3
• Polarizability: 38.255 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Derivatives of Natural Compounds