CAS No.76410-58-7,4-BORONO-L-PHENYLALANINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76410-58-7
Name:	4-BORONO-L-PHENYLALANINE
Article Data:	8

Formula:	C₉H₁₂BNO₄
Molecular Weight:	209.01
Synonyms:	4-Borono-L-phenylalanine;L-BPA;L-p-Boronophenylalanine;4-boronophenylalanine;4-(dihydroxyboranyl)-L-phenylalanine;4-(Dihydroxyboryl)-L-phenylalanine;L-Phenylalanine, 4-borono-;p-Borono-L-phenylalanine;4-Borono-L-phenylalanine B10 enriched;
Density:	1.34 g/cm³
Melting Point:	285-293oC (dec.)
Boiling Point:	449.3 °C at 760 mmHg
Flash Point:	225.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	103.78000
LogP:	-0.97890

Synthetic route

: 119771-23-2
N-(tert-butoxycarbonyl)-4-(dihydroxyboryl)-1-phenylalanine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 55℃; for 1.5h;	93.2%
With hydrogenchloride In water; acetone for 4h; Heating;	70.18%
With sulfuric acid In 1,4-dioxane at 20℃; for 1h; Hydrolysis;	67%

: 262604-05-7
4-borono-N,N-dibenzyl-L-phenylalanine benzyl ester

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With hydrogenchloride; 5%-palladium/activated carbon; hydrogen In ethanol; water at 60℃; under 3750.38 - 9000.9 Torr; Reagent/catalyst; Temperature; Autoclave;	91%
With hydrogenchloride; hydrogen; palladium dihydroxide In ethanol at 20℃; for 19h; Hydrogenolysis;	44%

: 7732-18-5
water

: 262604-04-6
(4S)-3-t-butyloxycarbonyl-4-[4-(2,3-dimethyl-2,3-butanediolatoboryl)benzyl]-5-oxazolidinone

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With sodium hydroxide; sodium periodate; sulfuric acid In 1,4-dioxane; water; acetone 1) NaIO4, NH4OAc, acetone/water, room temp., 48 h; 2) aq. NaOH, 1 h; 3)aq. H2SO4, 1,4-dioxane, room temp., 1 h; removal of solvent, neutralization with aq. NaOH;	67%

: 164203-33-2
N-benzyloxycarbonyl-4-borono-L-phenylalanine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium dihydroxide In ethanol at 20℃; for 19h; Hydrogenolysis;	63%

: 1333-74-0
hydrogen

: 164203-33-2
N-benzyloxycarbonyl-4-borono-L-phenylalanine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With hydrogenchloride In ethanol Pd(OH)2/C, room temp., 19 h; filtration, neutralization to pH 7.0 (aq. NaOH), filtration of solid, washing with water;	63%

: 1333-74-0
hydrogen

: 262604-05-7
4-borono-N,N-dibenzyl-L-phenylalanine benzyl ester

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
With hydrogenchloride In ethanol Pd(OH)2/C, room temp., 19 h; filtration, neutralization to pH 7.0 (aq. NaOH), filtration of solid, washing with water;	44%

: 5513-40-6
benzyl N-carbobenzyloxy-L-tyrosine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 99.8 percent / triethylamine / CH2Cl2 / 28 h / 0 - 20 °C 2: 58 percent / Et3N / [PdCl2(PPh3)2] / dioxane / Heating 3: NaIO4; NH4OAc / acetone; H2O / 48 h / 20 °C 4: 207 mg / aq. NaOH / 1 h 5: 63 percent / hydrogen; aq. HCl / Pd(OH)2/C / ethanol / 19 h / 20 °C View Scheme

: 1991-81-7, 14173-41-2, 24250-85-9, 62561-75-5
4-iodo-L-phenylalanine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 57 percent / NaCO3 / H2O / 24 h / 130 °C 2: 84 percent / Et3N / [PdCl2(dppf)] / dioxane / 36 h / 80 °C 3: 81 percent / NaIO4; NH4OAc / acetone; H2O / 48 h / 20 °C 4: 44 percent / hydrogen; aq. HCl / Pd(OH)2/C / ethanol / 19 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydroxide / 1,4-dioxane; water / 19 °C 1.2: 8 h / 0 - 30 °C 2.1: 1,5-bis(methylamino)-3-oxapentane; tert-butylmagnesium chloride; sodium hydride / mineral oil; tetrahydrofuran / 22.5 h / 0 - 30 °C / Inert atmosphere 3.1: hydrogenchloride / water; acetone / 4 h / Heating View Scheme

: 220400-04-4
N-<(Benzyloxy)carbonyl>-4-iodo-L-phenylalanine

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 97 percent / p-TsOH*H2O / toluene / 3 h / Heating 2: 72 percent / Et3N / [PdCl2(dppf)] / dioxane / 27 h / 80 °C 3: NaIO4; NH4OAc / acetone; H2O / 48 h / 20 °C 4: 1.30 g / aq. NaOH / 1 h 5: 63 percent / hydrogen; aq. HCl / Pd(OH)2/C / ethanol / 19 h / 20 °C View Scheme
Multi-step reaction with 5 steps 1: 96 percent / Cs2CO3 / methanol; dimethylformamide / 2 h / 20 °C 2: 82 percent / Et3N / [PdCl2(dppf)] / dioxane / 100 °C 3: NaIO4; NH4OAc / acetone; H2O / 48 h / 20 °C 4: 207 mg / aq. NaOH / 1 h 5: 63 percent / hydrogen; aq. HCl / Pd(OH)2/C / ethanol / 19 h / 20 °C View Scheme

: 183070-41-9
L-Nα-Cbz-4-(O-trifluoromethanesulfonate)tyrosine benzyl ester

: 76410-58-7
p-borono-L-phenylalanine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 5 percent / Et3N / [PdCl2(dppf)] / dioxane / 80 °C 2: NaIO4; NH4OAc / acetone; H2O / 48 h / 20 °C 3: 207 mg / aq. NaOH / 1 h 4: 63 percent / hydrogen; aq. HCl / Pd(OH)2/C / ethanol / 19 h / 20 °C View Scheme

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Specification

The L-Phenylalanine,4-borono-, with the CAS registry number 76410-58-7, has the systematic name and IUPAC name of 4-(dihydroxyboranyl)-L-phenylalanine. It is a kind of white to off-white powder, and belongs to the product category of Boronic Acids. And the molecular formula of the chemical is C₉H₁₂BNO₄. What's more, it should be stored at 2-8°C. Neutron absorbing (10)B-cpd used in thermal neutron capturetherapy of malignant melanoma. It is a white to off-white powder.

The characteristics of 4-Borono-L-phenylalanine are as followings:
(1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.01; (4)ACD/LogD (pH 7.4): -2.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 52.42 cm³; (15)Molar Volume: 155.1 cm³; (16)Polarizability: 20.78×10^-24cm³; (17)Surface Tension: 64.6 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 225.5 °C; (20)Enthalpy of Vaporization: 74.61 kJ/mol; (21)Boiling Point: 449.3 °C at 760 mmHg; (22)Vapour Pressure: 7.39E-09 mmHg at 25°C.

Safety Information of 4-Borono-L-phenylalanine :
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccc(cc1)B(O)O
(2)InChI: InChI=1/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1
(3)InChIKey: NFIVJOSXJDORSP-QMMMGPOBBD