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5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid

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Name

5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid

EINECS N/A
CAS No. 475102-13-7 Density 1.45 g/cm3
PSA 71.69000 LogP 1.86680
Solubility N/A Melting Point 93 °C
Formula C13H15BBrNO4 Boiling Point 488.3 °C at 760 mmHg
Molecular Weight 339.981 Flash Point 249.1 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 475102-13-7 (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid) Hazard Symbols HarmfulXn; IrritantXi
Synonyms

2-Borono-5-bromo-1H-indole-1-carboxylicacid tert-butyl ester;[5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronicacid;

Article Data 4

5-Bromo-N-(butoxycarbonyl)indole-2-boronic acid Specification

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

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