CAS No.850568-51-3,1-BOC-6-METHYLINDOLE-2-BORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	850568-51-3
Name:	1-BOC-6-METHYLINDOLE-2-BORONIC ACID

Formula:	C₁₄H₁₈BNO₄
Molecular Weight:	275.112
Synonyms:	[1-(tert-Butoxycarbonyl)-6-methyl-1H-indol-2-yl]boronic acid;1-(Tert-butoxycarbonyl)-6-methyl-1H-indol-2-yl-2-boronic acid;1-Boc-6-methylindole-2-boronic acid;
Density:	1.16 g/cm³
Melting Point:	102-104 °C
Boiling Point:	456.8 °C at 760 mmHg
Flash Point:	230.1 °C
Hazard Symbols:	Xi
PSA:	71.69000
LogP:	1.41270

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Specification

The 1H-Indole-1-carboxylicacid, 2-borono-6-methyl-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 850568-51-3, is also known as 1-Boc-6-methylindole-2-boronic acid. It belongs to the product categories of Blocks; Boronic Acids; IndolesOxindoles. This chemical's molecular formula is C₁₄H₁₈BNO₄ and molecular weight is 275.11. What's more, its systematic name is [1-(tert-butoxycarbonyl)-6-methyl-1H-indol-2-yl]boronic acid.

Physical properties of 1H-Indole-1-carboxylicacid, 2-borono-6-methyl-, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 376.86; (6)ACD/BCF (pH 7.4): 333.21; (7)ACD/KOC (pH 5.5): 2428.98; (8)ACD/KOC (pH 7.4): 2147.66; (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: 1.541; (14)Molar Refractivity: 74.49 cm³; (15)Molar Volume: 236.9 cm³; (16)Polarizability: 29.53×10^-24cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 230.1 °C; (20)Enthalpy of Vaporization: 75.54 kJ/mol; (21)Boiling Point: 456.8 °C at 760 mmHg; (22)Vapour Pressure: 3.87E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1cc(ccc1cc2B(O)O)C
(2)InChI: InChI=1/C14H18BNO4/c1-9-5-6-10-8-12(15(18)19)16(11(10)7-9)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
(3)InChIKey: KLHBTAWDTXMJLT-UHFFFAOYAL