4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL
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4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL
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CAS No:
138500-88-6
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Formula:
C13H20BNO2
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Chemical Name:
4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL
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Synonyms:
4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL;(4-AMINOMETHYLPHENYL)BORONIC ACID PINACOL ESTER HYDROCHLORIDE;4-Aminomethylohenylboronic acid pinacl ester hydrochloride;4-Aminomethylohenylboronic acid pinacl ester HCl;4-aminoethylphenylboronic acidpinacol ester,hcl;4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCI;4-Aminomethylphenylboronic acid,pinacol ester;(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
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CAS No:
Characteristics
44.5
2.94680
1.03±0.1 g/cm3(Predicted)
65 - 68 °C
342.6±25.0 °C(Predicted)
161ºC
Keep Cold
7.46E-05mmHg at 25°C
Safety Information
36/37/38
26-36/37/39
Xi
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL Use and Manufacturing
Compound 3a (196 mg, 0.54 mmol) was added to a dry flask containing magnetic stir and dissolved in THF (5.50 mL). Afterwards, hydrazine hydrate (0.08 mL, 1.62 mmol) was added to the reaction mixture. The reaction was stirred under a reflux for 12 h. The resulting dried crude material was then re-suspended with chloroform (50.00 mL), filtered, and the filtrate was concentrated in vacuo. The crude material was purified by High Performance Liquid Chromatography (HPLC) to give the desired product 4a as a white solid (m.p. 85 C) in 87% yield (111 mg); 1H-NMR (CDCl3) delta ppm 7.78 (d, J = 7.9 Hz, 2H), 7.32 (d, J = 8.0 Hz, 2H), 3.88 (s, 2H), 1.34 (s, 12H); 13C-NMR (CDCl3) delta ppm 136.72, 135.56, 127.18, 84.11, 43.94, 25.02; 11B-NMR (CD3OD-d4) delta ppm 30.90; HRMS (ESI, positive ion) (m/z): [M+H]+calcd for C13H20BNO2, 234.1669; found, 234.1651.General procedure: To a mixture of derivative of type IV (50 mg, 0.147 mmol) intoluene (1.5 mL) and EtOH (0.75 mL) were successively added thedesired boronic ester or acid of type V (0.176 mmol, 1.2 eq.), K2CO3(0.294 mmol, 2.0 eq.) and Pd(PPh3)4 (0.0147 mmol, 10 mol %). Thereaction mixture was degassed with Ar and irradiated under microwavefor 20 min at 150 C. Alternatively PdCl2(dppf) 10 mol %, could be used as catalyst. In this case the base was switched toNa2CO3 (2.0 eq.) and the irradiation performed for 40 min at 100 C.In both cases, after cooling, the volatiles were removed underreduced pressure and the crude material purified by flash chromatography(CH2Cl2/MeOH 80/20 NH4OH 0.1 mL).
Computed Properties
Molecular Weight:233.12
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:233.1587090
Monoisotopic Mass:233.1587090
Topological Polar Surface Area:44.5
Heavy Atom Count:17
Complexity:257
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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