QUINOLINE-3-BORONIC ACID PINACOLATE structure

3D Mol Similar

QUINOLINE-3-BORONIC ACID PINACOLATE

Iupac Name：3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

CAS No.: 171364-85-5

Molecular Weight：255.12

Modify Date.: 2022-11-25 07:05

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1. Names and Identifiers

1.1 Name: QUINOLINE-3-BORONIC ACID PINACOLATE
1.2 Synonyms: 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)QUINOLINE 3-hydroxy-2,3-diMethylbutan-2-yl hydrogen quinolin-3-ylboronate 4,4,5,5-Tetramethyl-2-(3-quinolyl)-1,3,2-dioxaborolane AKOS BRN-1143 Quinoline, 3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- QUINOLINE-3-BORONIC ACID PINACOL ESTER QUINOLINE-3-BORONIC ACID PINACOLATE quinoline-boronic acid pinacol ester

1.3 CAS No.: 171364-85-5

1.4 CID: 10848590

1.5 Molecular Formula: C15H18BNO2 (isomer)

1.6 Inchi: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)12-9-11-7-5-6-8-13(11)17-10-12/h5-10H,1-4H3

1.7 InChkey: ARRJAONCYUAPJR-UHFFFAOYSA-N

1.8 Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=CC=CC=C3N=C2

1.9 Isomers Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=CC=CC=C3N=C2

2. Properties

2.1 Density: 1.101

2.1 Melting point: 56-60℃(lit.)

2.1 Boiling point: 386.468°C at 760 mmHg

2.1 Refractive index: 1.559

2.1 Flash Point: 187.53°C

2.1 Precise Quality: 255.14300

2.1 PSA: 31.35000

2.1 logP: 2.53400

2.1 Appearance: White to pale brownPowder or Solid

2.2 Color/Form: White to pale brown

2.3 pKa: 5.12±0.12(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 WGK Germany: 3

4. Synthesis Route

171364-85-5Total: 2 Synthesis Route

91-22-5 119 Suppliers

73183-34-3 354 Suppliers

171364-85-5 47 Suppliers

Literatures:
Takagi, Jun; Sato, Kazuaki; Hartwig, John F; Ishiyama, Tatsuo; Miyaura, Norio Tetrahedron Letters, 2002 , vol. 43, # 32 p. 5649 - 5651
Yield: ~84%

580-17-6 54 Suppliers

73183-34-3 354 Suppliers

171364-85-5 47 Suppliers

Literatures:
Qiu, Di; Jin, Liang; Zheng, Zhitong; Meng, He; Mo, Fanyang; Wang, Xi; Zhang, Yan; Wang, Jianbo Journal of Organic Chemistry, 2013 , vol. 78, # 5 p. 1923 - 1933
Yield: ~77%

5. Precursor and Product

precursor:

580-17-6

73183-34-3

91-22-5

product :

569350-78-3

67752-31-2

6. Computational chemical data

Molecular Weight: 255.12g/mol
Molecular Formula: C₁₅H₁₈BNO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 255.1430590
Monoisotopic Mass: 255.1430590
Complexity: 329
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 31.4
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceJyMAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAACx8AAoHgAAAAAADEzBngQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgJIOLAkZGEIAhggADIyAcQgIAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==