The 1H-Indole-1-carboxylicacid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester, with CAS registry number 913835-81-1, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Indoles Oxindoles. It has the systematic name of (1-tert-butoxycarbonyl-7-methoxy-indol-2-yl)boronic acid. This chemical should be stored under the temperature of -20°C. And the chemical formula of this chemical is C14H18BNO5.
Physical properties of 1H-Indole-1-carboxylicacid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.05; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 80.92 Å2; (9)Index of Refraction: 1.535; (10)Molar Refractivity: 75.88 cm3; (11)Molar Volume: 243.4 cm3; (12)Polarizability: 30.08×10-24cm3; (13)Surface Tension: 39.9 dyne/cm; (14)Density: 1.19 g/cm3; (15)Flash Point: 241.6 °C; (16)Enthalpy of Vaporization: 77.9 kJ/mol; (17)Boiling Point: 475.9 °C at 760 mmHg; (18)Vapour Pressure: 7.3E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc2cccc(c2n1C(=O)OC(C)(C)C)OC)(O)O
(2)InChI: InChI=1/C14H18BNO5/c1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16/h5-8,18-19H,1-4H3
(3)InChIKey: JYRDIGLHLIDRNE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16/h5-8,18-19H,1-4H3
(5)Std. InChIKey: JYRDIGLHLIDRNE-UHFFFAOYSA-N
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