6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine structure

3D Mol Similar

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

Iupac Name：6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

CAS No.：882670-92-0

Molecular Weight：271.12262

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1. Names and Identifiers

1.1 Name: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
1.2 Synonyms: (2-AMINOQUINAZOLIN-6-YL)BORONIC ACID PINACOL ESTER 2-Amino-6-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-quinazoline 2-Aminoquinazoline-6-boronic acid pinacol ester 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-quinazolinamine 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

1.3 CAS No.: 882670-92-0

1.4 CID: 16086138

1.5 Molecular Formula: C14H18BN3O2 (isomer)

1.6 Inchi: InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)10-5-6-11-9(7-10)8-17-12(16)18-11/h5-8H,1-4H3,(H2,16,17,18)

1.7 InChkey: IDNQSRDVCZCUAJ-UHFFFAOYSA-N

1.8 Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=CN=C(N=C3C=C2)N

1.9 Isomers Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=CN=C(N=C3C=C2)N

2. Properties

3.1 Density: 1.19

3.1 Boiling point: 473.5±37.0 °C(Predicted)

3.1 Precise Quality: 271.14900

3.1 PSA: 70.99000

3.1 logP: 1.44130

3.1 pKa: 4.97±0.26(Predicted)

3. Synthesis Route

882670-92-0Total: 2 Synthesis Route

93777-26-5 181 Suppliers

882670-92-0 2 Suppliers

Literatures:
DiMauro, Erin F.; Newcomb, John; Nunes, Joseph J.; Bemis, Jean E.; Boucher, Christina; Buchanan, John L.; Buckner, William H.; Cee, Victor J.; Chai, Lilly; Deak, Holly L.; Epstein, Linda F.; Faust, Ted; Gallant, Paul; Geuns-Meyer, Stephanie D.; Gore, Anu; Gu, Yan; Henkle, Brad; Hodous, Brian L.; Hsieh, Faye; Huang, Xin; Kim, Joseph L.; Lee, Josie H.; Martin, Matthew W.; Masse, Craig E.; McGowan, David C.; Metz, Daniela; Mohn, Deanna; Morgenstern, Kurt A.; Oliveira-Dos-Santos, Antonio; Patel, Vinod F.; Powers, David; Rose, Paul E.; Schneider, Stephen; Tomlinson, Susan A.; Tudor, Yan-Yan; Turci, Susan M.; Welcher, Andrew A.; White, Ryan D.; Zhao, Huilin; Zhu, Li; Zhu, Xiaotian Journal of Medicinal Chemistry, 2006 , vol. 49, # 19 p. 5671 - 5686
Yield: null

190273-89-3 42 Suppliers

73183-34-3 370 Suppliers

882670-92-0 2 Suppliers

Literatures:
Hu, Essa; Tasker, Andrew; White, Ryan D.; Kunz, Roxanne K.; Human, Jason; Chen, Ning; Buerli, Roland; Hungate, Randall; Novak, Perry; Itano, Andrea; Zhang, Xuxia; Yu, Violeta; Nguyen, Yen; Tudor, Yanyan; Plant, Matthew; Flynn, Shaun; Xu, Yang; Meagher, Kristin L.; Whittington, Douglas A.; Ng, Gordon Y. Journal of Medicinal Chemistry, 2008 , vol. 51, # 11 p. 3065 - 3068
Yield: ~50%

4. Precursor and Product

precursor:

93777-26-5

190273-89-3

73183-34-3

5. Computational chemical data