2-aminoethyl diphenylborinate

• ChemBase ID: 107127
• Molecular Formular: C14H16BNO
• Molecular Mass: 225.09394
• Monoisotopic Mass: 225.13249454
• SMILES: NCCOB(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCOB(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
• InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethyl diphenylborinate
• IUPAC Traditional name: 2-aminoethoxydiphenyl borate
• Synonyms: DIPHENYLBORIC ACID ETHANOLAMINE COMPLEX; 2-Aminoethyl diphenyl borate; 2-Aminoethoxydiphenyl borate; 2-Aminoethoxydiphenyl borate; 2-APB; NSC 17107; Diphenylboric acid 2-aminoethyl ester; Diphenylborinic acid; 2-Aminoethyl diphenylborinate; Diphenylborinic acid 2-aminoethyl ester; (2-Aminoethoxy)diphenylborane; 2-氨基乙基二苯基硼酸酯; 二苯基硼酸 2-氨基乙酯; 二苯基硼酸; 2-氨基乙基联苯基硼酸酯; 2-氨基乙基 联苯基硼酸酯

Database IDs

• CAS Number: 524-95-8
• EC Number: 208-366-5
• MDL Number: MFCD00014823
• Beilstein Number: 2942273
• PubChem SID: 162093686; 24866796; 24894325
• PubChem CID: 1598
• CHEMBL: 169233
• Chemspider ID: 1540
• IUPHAR ligand ID: 2433
• Wikipedia Title: 2-Aminoethoxydiphenyl_borate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36753544
• LogD (pH = 7.4): 1.6236547
• Log P: 3.7055
• Molar Refractivity: 65.9453 cm^3
• Polarizability: 27.877205 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white
• Melting Point: 187-190°C; 192-194°C
• Boiling Point: 325.3°C @ 760mmHg
• Flash Point: 150.6°C
• Density: 1.04g/cm3

Safety Information

• RTECS: ED6150000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; S22 S24/25
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; ≥97.0% (NT); 98%
• Grade: for TLC derivatization
• Linear Formula: (C6H5)2BOCH2CH2NH2

DETAILS

MP Biomedicals - 05202671

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D9754

Biochem/physiol Actions
Membrane-permeable modulator of intracellular IP3-induced calcium release.
Packaging
1, 5, 10, 25 g in glass bottle
Application
Reactant for:
• Preparation of apoptotic inducers1
• Activator of the Orai3 (ORAI calcium release-activated calcium modulator 3) protein2
• Inhibits Ca2+ influx through transient receptor potential 2 channels in rat dorsal root ganglion neurons3
• Membrane-permeable SOCE (store operated calcuym entry) inhibitor4

Sigma Aldrich - 42810

Other Notes
Reagent for the densitometric determination of flavonoids1,2,3

REFERENCES

• Reagent for densitometric determination of flavonoids: J. Chromat., 351, 351 (1986); 437, 260 (1988).