pentafluorophenyl isoquinoline-4-carboxylate

• ChemBase ID: 97383
• Molecular Formular: C16H6F5NO2
• Molecular Mass: 339.216356
• Monoisotopic Mass: 339.03186954
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c2c(cnc1)cccc2)F)F
• Canonical SMILES: O=C(c1cncc2c1cccc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-6-22-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: DEILZUOGNADSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl isoquinoline-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl isoquinoline-4-carboxylate
• Synonyms: pentafluorophenyl isoquinoline-4-carboxylate; Pentafluorophenyl isoquinoline-4-carboxylate 97%

Database IDs

• CAS Number: 944450-77-5
• MDL Number: MFCD09879898
• PubChem SID: 162083993
• PubChem CID: 24229452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.115076
• LogD (pH = 7.4): 4.1199327
• Log P: 4.119995
• Molar Refractivity: 73.2362 cm^3
• Polarizability: 27.76041 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%