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1H-Indole-1-carboxylicacid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester

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Name

1H-Indole-1-carboxylicacid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester

EINECS N/A
CAS No. 913835-81-1 Density 1.19g/cm3
PSA 80.92000 LogP 1.11290
Solubility N/A Melting Point 100-102
Formula C14H18BNO5 Boiling Point 475.9 °C at 760 mmHg
Molecular Weight 291.10742 Flash Point 241.6 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 913835-81-1 (1-(TERT-BUTOXYCARBONYL)-7-METHOXY-1H-INDOL-2-YLBORONIC ACID) Hazard Symbols Xi
Synonyms

1-(TERT-BUTOXYCARBONYL)-7-METHOXY-1H-INDOL-2-YLBORONIC ACID;1-BOC-7-METHOXY-2-INDOLEBORONIC ACID;1-BOC-7-METHOXYLINDOLE-2-BORONIC ACID;7-Methoxy-1H-indole-2-boronic acid, N-BOC protected;7-Methoxy-1H-indole-2-boronic acid, N-BOC protected 98%;1-BOC-7-methoxyindole-2-boronic acid;N-BOC-7-METHOXY-1H-INDOLE-2-BORONIC ACID;1H-Indole-1-carboxylic acid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester

 

1H-Indole-1-carboxylicacid, 2-borono-7-methoxy-, 1-(1,1-dimethylethyl) ester Specification

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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