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| CAS No.: | 290331-71-4 |
|---|---|
| Name: | 1-(TERT-BUTOXYCARBONYL)-5-METHOXY-1H-INDOL-2-YLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C14H18BNO5 |
| Molecular Weight: | 291.112 |
| Synonyms: | 1-tert-Butyloxycarbonyl-5-methoxy-1H-indole-2-boronicacid; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 102-107 °C |
| Boiling Point: | 475.9 °C at 760 mmHg |
| Flash Point: | 241.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 80.92000 |
| LogP: | 1.11290 |
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Specification
The systematic name of N-Boc-5-methoxy-2-indolylboronic acid is [1-(tert-butoxycarbonyl)-5-methoxy-1H-indol-2-yl]boronic acid. With the CAS registry number 290331-71-4, it is also named as 1H-Indole-1-carboxylicacid, 2-borono-5-methoxy-, 1-(1,1-dimethylethyl) ester. The product's categories are blocks, boronicacids and indolesoxindoles. In addition, its molecular formula is C14H18BNO5 and molecular weight is 291.11.
The other characteristics of N-Boc-5-methoxy-2-indolylboronic acid can be summarized as: (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)ACD/BCF (pH 5.5): 145.07; (6)ACD/BCF (pH 7.4): 116.54; (7)ACD/KOC (pH 5.5): 1225.95; (8)ACD/KOC (pH 7.4): 984.85; (9)H bond acceptors: 6; (10)H bond donors: 2; (11)Freely Rotating Bonds: 6; (12)Polar Surface Area: 58.92 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 75.88 cm3; (15)Molar Volume: 243.4 cm3; (16)Polarizability: 30.08×10-24cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 241.6 °C; (20)Melting point: 102-107 °C; (21)Enthalpy of Vaporization: 77.9 kJ/mol; (22)Boiling Point: 475.9 °C at 760 mmHg; (23)Vapour Pressure: 7.3E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)n2c1ccc(OC)cc1cc2B(O)O
(2)InChI:InChI=1/C14H18BNO5/c1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19/h5-8,18-19H,1-4H3
(3)InChIKey:PZLVPMBCKHDVKT-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19/h5-8,18-19H,1-4H3
(5)Std. InChIKey:PZLVPMBCKHDVKT-UHFFFAOYSA-N