5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid

The 5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid, with CAS registry number 475102-13-7, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Indoles Oxindoles; (4)Indole; (5)Organoborons; (6)Boronic Acids and Derivatives; (7)Heteroaryl. It has the systematic name of [5-bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acid. This chemical is a kind of white to light yellow crystal powder.

Physical properties of 5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 647.52; (6)ACD/BCF (pH 7.4): 446.78; (7)ACD/KOC (pH 5.5): 3574.27; (8)ACD/KOC (pH 7.4): 2466.22; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 77.62 cm³; (15)Molar Volume: 234.3 cm³; (16)Polarizability: 30.77×10^-24cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Enthalpy of Vaporization: 79.45 kJ/mol; (19)Vapour Pressure: 2.39E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection and do not breathe dust. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1ccc(Br)cc1cc2B(O)O
(2)InChI: InChI=1/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
(3)InChIKey: RBYTXZMVOGZESQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
(5)Std. InChIKey: RBYTXZMVOGZESQ-UHFFFAOYSA-N