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741709-61-5

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Basic Information
CAS No.: 741709-61-5
Name: 6-ETHYL-3-PYRIDINYL BORONIC ACID PINACOL ESTER
Molecular Structure:
Molecular Structure of 741709-61-5 (6-ETHYL-3-PYRIDINYL BORONIC ACID PINACOL ESTER)
Formula: C13H22BNO3
Molecular Weight: 233.13
Synonyms: (6-ethyl-3-pyridyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid;
Density: 1.056 g/cm3
Boiling Point: 362.574 °C at 760 mmHg
Flash Point: 173.079 °C
PSA: 31.35000
LogP: 1.94320
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Specification

The 6-Ethylpyridine-3-boronic acid pinacol ester has the CAS registry number 741709-61-5. This chemical's molecular formula is C13H22BNO3  and molecular weight is 251.13. What's more, its systematic name is (6-ethyl-3-pyridyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid.

Physical properties of 6-Ethylpyridine-3-boronic acid pinacol ester are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.881; (4)ACD/LogD (pH 7.4): 1.079; (5)ACD/BCF (pH 5.5): 13.898; (6)ACD/BCF (pH 7.4): 2.196; (7)ACD/KOC (pH 5.5): 196.354; (8)ACD/KOC (pH 7.4): 31.032; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 62.58 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 69.881 cm3; (15)Molar Volume: 237.915 cm3; (16)Polarizability: 27.703×10-24 cm3; (17)Surface Tension: 40.162 dyne/cm; (18)Density: 1.056 g/cm3; (19)Flash Point: 173.079 °C; (20)Enthalpy of Vaporization: 64.207 kJ/mol; (21)Boiling Point: 362.574 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(c1ccc(nc1)CC)(O)OC(C)(C)C(C)(C)O
(2)InChI: InChI=1/C13H22BNO3/c1-6-11-8-7-10(9-15-11)14(17)18-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3
(3)InChIKey: UHVSFIOWVIWYSR-UHFFFAOYAQ