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CAS No.: | 850568-52-4 |
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Name: | 4-BENZYLOXY-1-TERT-BUTOXYCARBONYLINDOLE-2-BORONIC ACID |
Molecular Structure: | |
Formula: | C20H22BNO5 |
Molecular Weight: | 367.209 |
Synonyms: | [4-(Benzyloxy)-1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acid;1-(Tert-butoxycarbonyl)-4-(benzyloxy)-1H-indol-2-yl-2-boronic acid;4-Benzyloxy-1-t-butoxycarbonylindole-2-boronic acid;4-Benzyloxy-1-BOC-indole-2-boronic acid; |
Density: | 1.17 g/cm3 |
Melting Point: | 102-104 °C |
Boiling Point: | 564.7 °C at 760 mmHg |
Flash Point: | 295.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36-43 |
Safety: | 26-36/37 |
PSA: | 80.92000 |
LogP: | 2.68330 |
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The IUPAC name of 1H-Indole-1-carboxylicacid, 2-borono-4-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester is [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyindol-2-yl]boronic acid. With the CAS registry number 850568-52-4, it is also named as 1-(Tert-butoxycarbonyl)-4-(benzyloxy)-1H-indol-2-yl-2-boronic acid. The product's categories are Blocks; Boronic Acids; Indoles Oxindoles. In addition, its molecular formula is C20H22BNO5 and its molecular weight is 367.2.
The other characteristics of 1H-Indole-1-carboxylicacid, 2-borono-4-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester can be summarized as: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.8; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2631.64; (6)ACD/BCF (pH 7.4): 2307.63; (7)ACD/KOC (pH 5.5): 9762.76; (8)ACD/KOC (pH 7.4): 8560.78; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 58.92 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 101.17 cm3; (15)Molar Volume: 312.2 cm3; (16)Polarizability: 40.1×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 295.3 °C; (20)Melting Point: 102-104 °C; (21)Enthalpy of Vaporization: 89.26 kJ/mol; (22)Boiling Point: 564.7 °C at 760 mmHg; (23)Vapour Pressure: 1.36E-13 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)n3c2cccc(OCc1ccccc1)c2cc3B(O)O
(2)InChI: InChI=1/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
(3)InChIKey: YXJBIADEQVCONT-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
(5)Std. InChIKey: YXJBIADEQVCONT-UHFFFAOYSA-N