1-[4-(diethylamino)phenyl]-1$l^{5},2-diazen-1-ylium-1-yl; tetrafluoroboranuide

• ChemBase ID: 108778
• Molecular Formular: C10H15BF4N3
• Molecular Mass: 264.0508128
• Monoisotopic Mass: 264.12951578
• SMILES: F[B-](F)(F)F.CCN(CC)c1ccc(cc1)[N+]=N
• Canonical SMILES: F[B-](F)(F)F.CCN(c1ccc(cc1)[N+]=N)CC
• InChI: InChI=1S/C10H15N3.BF4/c1-3-13(4-2)10-7-5-9(12-11)6-8-10;2-1(3,4)5/h5-8,11H,3-4H2,1-2H3;/q+1;-1
• InChIKey: NHXCDYRWMRGKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(diethylamino)phenyl]-1$l^{5},2-diazen-1-ylium-1-yl; tetrafluoroboranuide
• IUPAC Traditional name: 1-[4-(diethylamino)phenyl]-1$l^{5},2-diazen-1-ylium-1-yl tetrafluoroborate
• Synonyms: p-DIAZO-N,N-DIETHYLANILINE FLUOBORATE

Database IDs

• CAS Number: 347-46-6
• PubChem SID: 162094705
• PubChem CID: 44135518

CALCULATED PROPERTIES

• Acid pKa: 9.368285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8359048
• LogD (pH = 7.4): 0.8348495
• Log P: 0.8359183
• Molar Refractivity: 56.6789 cm^3
• Polarizability: 20.448318 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208680

MP Biomedicals Rare Chemical collection