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| CAS No.: | 913835-67-3 |
|---|---|
| Name: | 6-CYANO-1H-INDOL-2-YLBORONIC ACID, N-BOC PROTECTED 96 |
| Molecular Structure: | |
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| Formula: | C14H15BN2O4 |
| Molecular Weight: | 286.095 |
| Synonyms: | 6-CYANO-1H-INDOL-2-YLBORONIC ACID, N-BOC PROTECTED 96;6-Cyano-1H-indole-2-boronic acid, N-BOC protected;6-Cyano-1H-indole-2-boronic acid, N-BOC protected 96%;N-BOC-6-CYANO-1H-INDOLE-2-BORONIC ACID;1H-Indole-1-carboxylic acid, 2-borono-6-cyano-, 1-(1,1-dimethylethyl) ester (9CI);1-(Tert-Butoxycarbonyl)-6-cyano-1H-indole-2-boronic acid;N-BOC-6-Cyano-1H-indol-2-boronic acid |
| Density: | 1.21g/cm3 |
| Melting Point: | 219-221°C |
| Boiling Point: | 509.1 °C at 760 mmHg |
| Flash Point: | 261.7 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 95.48000 |
| LogP: | 0.97598 |
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Specification
The 1H-Indole-1-carboxylicacid, 2-borono-6-cyano-, 1-(1,1-dimethylethyl) ester (9CI), with CAS registry number 913835-67-3, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Indoles Oxindoles. It has the systematic name of (1-tert-butoxycarbonyl-6-cyano-indol-2-yl)boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C14H15BN2O4.
Physical properties of 1H-Indole-1-carboxylicacid, 2-borono-6-cyano-, 1-(1,1-dimethylethyl) ester (9CI): (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.39; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 95.48 Å2; (9)Index of Refraction: 1.566; (10)Molar Refractivity: 76.59 cm3; (11)Molar Volume: 234.6 cm3; (12)Polarizability: 30.36×10-24cm3; (13)Surface Tension: 44.9 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 261.7 °C; (16)Enthalpy of Vaporization: 82.08 kJ/mol; (17)Boiling Point: 509.1 °C at 760 mmHg; (18)Vapour Pressure: 3.46E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc2ccc(cc2n1C(=O)OC(C)(C)C)C#N)(O)O
(2)InChI: InChI=1/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-6-9(8-16)4-5-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3
(3)InChIKey: CZEBTZMIQZVUSE-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-6-9(8-16)4-5-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3
(5)Std. InChIKey: CZEBTZMIQZVUSE-UHFFFAOYSA-N