trifluoro({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-ium-1-yl]methyl})boranuide

• ChemBase ID: 143640
• Molecular Formular: C7H13BF3NO2
• Molecular Mass: 210.9898296
• Monoisotopic Mass: 211.09914372
• SMILES: [B-](C[NH+]1CCC[C@H]1C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)[C@@H]1CCC[NH+]1C[B-](F)(F)F
• InChI: InChI=1S/C7H12BF3NO2/c1-14-7(13)6-3-2-4-12(6)5-8(9,10)11/h6H,2-5H2,1H3/q-1/p+1/t6-/m0/s1
• InChIKey: HCLDCAOUMILZGR-LURJTMIESA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-ium-1-yl]methyl})boranuide
• IUPAC Traditional name: trifluoro({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-ium-1-yl]methyl})boranuide
• Synonyms: (Methyl 1-methylpyrrolidinium-2-carboxylate)trifluoroborate, internal salt; ([(2S)-2-(Methoxycarbonyl)pyrrolidinium-1-yl])methyl)trifluoroborate

Database IDs

• PubChem SID: 162237858
• PubChem CID: 71311022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92493063
• LogD (pH = 7.4): 0.9250979
• Log P: 0.9251
• Molar Refractivity: 52.3729 cm^3
• Polarizability: 16.918867 Å^3
• Polar Surface Area: 30.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-142 °C
• Optical Rotation: [α]22/D -59.0°, c = 0.5 in DMSO

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C7H13BF3NO2

DETAILS

Sigma Aldrich - 718971

Packaging
1 g in glass bottle
250 mg in glass bottle