Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
5-Benzyloxy-1-Boc-indole-2-boronic acid |
EINECS | N/A |
CAS No. | 850568-62-6 | Density | 1.176 g/cm3 |
PSA | 80.92000 | LogP | 2.68330 |
Solubility | N/A | Melting Point |
106-110 °C |
Formula | C20H22BNO5 | Boiling Point | 564.744 °C at 760 mmHg |
Molecular Weight | 367.209 | Flash Point | 295.347 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 36 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
[1-[[(1,1-Dimethylethyl)oxy]carbonyl]-5-[(phenylmethyl)oxy]-1H-indol-2-yl]boronicacid;[5-(Benzyloxy)-1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acid;5-Benzyloxy-1-boc-indole-2-boronic acid;1-Boc-5-benzyloxyindole-2-boronic acid; |
Article Data | 2 |
The systematic name of 1H-Indole-1-carboxylicacid, 2-borono-5-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester is [5-(benzyloxy)-1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acid. With the CAS registry number 850568-62-6, it is also named as 1-Boc-5-benzyloxyindole-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-5-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester can be summarized as: (1)ACD/LogP: 4.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2628; (6)ACD/BCF (pH 7.4): 2082; (7)ACD/KOC (pH 5.5): 9748; (8)ACD/KOC (pH 7.4): 7724; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 80.92 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 101.175 cm3; (15)Molar Volume: 312.246 cm3; (16)Polarizability: 40.109×10-24cm3; (17)Surface Tension: 42.312 dyne/cm; (18)Density: 1.176 g/cm3; (19)Flash Point: 295.347 °C; (20)Melting Point: 106-110 °C; (21)Enthalpy of Vaporization: 89.262 kJ/mol; (22)Boiling Point: 564.744 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c2cc1cc(ccc1n2C(=O)OC(C)(C)C)OCc3ccccc3
(2)InChI: InChI=1/C20H22BNO5/c1-20(2,3)27-19(23)22-17-10-9-16(11-15(17)12-18(22)21(24)25)26-13-14-7-5-4-6-8-14/h4-12,24-25H,13H2,1-3H3
(3)InChIKey: IQKGFXDPCFAYFP-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-10-9-16(11-15(17)12-18(22)21(24)25)26-13-14-7-5-4-6-8-14/h4-12,24-25H,13H2,1-3H3
(5)Std. InChIKey: IQKGFXDPCFAYFP-UHFFFAOYSA-N