({4-[(tert-butoxy)carbonyl]piperazin-1-ium-1-yl}methyl)trifluoroboranuide

• ChemBase ID: 297174
• Molecular Formular: C10H20BF3N2O2
• Molecular Mass: 268.0842096
• Monoisotopic Mass: 268.15699295
• SMILES: [B-](C[NH+]1CCN(CC1)C(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: F[B-](C[NH+]1CCN(CC1)C(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C10H19BF3N2O2/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14/h4-8H2,1-3H3/q-1/p+1
• InChIKey: ZMODHXXZBLTZED-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(tert-butoxy)carbonyl]piperazin-1-ium-1-yl}methyl)trifluoroboranuide
• IUPAC Traditional name: {[4-(tert-butoxycarbonyl)piperazin-1-ium-1-yl]methyl}trifluoroboranuide
• Synonyms: (4-Boc-1-piperazinium-1-ylmethyl)trifluoroborate internal salt; (4-Boc-1-哌嗪鎓-1-基甲基)三氟硼酸内盐

Database IDs

• CAS Number: 1268340-97-1
• MDL Number: MFCD20134170
• PubChem SID: 180682705
• PubChem CID: 52912799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3947027
• LogD (pH = 7.4): 1.3947988
• Log P: 1.3948
• Molar Refractivity: 69.9834 cm^3
• Polarizability: 23.47837 Å^3
• Polar Surface Area: 33.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%