4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide

• ChemBase ID: 279382
• Molecular Formular: C12H18BF4N2
• Molecular Mass: 277.0893328
• Monoisotopic Mass: 277.14991687
• SMILES: N1(c2ccc([NH2+])cc2)CCC(CC1)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC1CCN(CC1)c1ccc(cc1)[NH2+]
• InChI: InChI=1S/C12H18N2.BF4/c1-10-6-8-14(9-7-10)12-4-2-11(13)3-5-12;2-1(3,4)5/h2-5,10H,6-9,13H2,1H3;/q;-1/p+1
• InChIKey: SCBRBVQNAULFRV-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)anilinium tetrafluoroborate
• Synonyms: 4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide

Database IDs

• MDL Number: MFCD20233661
• PubChem SID: 164335292
• PubChem CID: 54595266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6914986
• LogD (pH = 7.4): 2.1724465
• Log P: 2.389749
• Molar Refractivity: 72.1084 cm^3
• Polarizability: 23.245863 Å^3
• Polar Surface Area: 30.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%