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Borester 33 | C12H24B2O5 - PubChem
`
`Page 1 of 13
`
`NIH
`
`U.S. National Library of Medicine
`
`National Center for Biotechnology Information
`
`Search Compounds
`
`
`
` Cite this Record
`
` Compound Summary for CID 61764
`
`Borester 33
`
`
`
`
`
`STRUCTURE
`
`VENDORS
`
`PATENTS
`
`PubChem CID:
`
`61764
`
`Chemical Names:
`
`Borester 33; Caswell No. 627; 14697-50-8; Hexyleneglycol boron anhydride;
`Hexyleneglycol biborate; 2,2'-Oxybis
`
`(4,4,6-trimethyl-1,3,2-dioxaborinane)   
`
`More...
`
`Molecular Formula:
`
`Molecular Weight:
`
`C H B O
`12
`24 2
`5
`269.939 g/mol
`
`InChI Key:
`
`KUZYYSNLEIAJQJ-UHFFFAOYSA-N
`
`PUBCHEM
`
`
`
`COMPOUND
`
`
`
`BORESTER 33
`
`Modify Date: 2017-05-20; Create Date: 2005-08-08
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 1
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 2 of 13
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` Contents
`1 2D Structure
`
`2 3D Status
`
`3 Names and Identifiers
`
`3.1 Computed Descriptors
`
`3.1.1 IUPAC Name
`
`3.1.2 InChI
`
`3.1.3 InChI Key
`
`3.1.4 Canonical SMILES
`
`3.2 Molecular Formula
`
`3.3 Other Identifiers
`
`3.3.1 CAS
`
`3.3.2 EC Number
`
`3.3.3 Wikipedia
`
`3.4 Synonyms
`
`3.4.1 Depositor-Supplied Synonyms
`
`4 Chemical and Physical Properties
`
`4.1 Computed Properties
`
`5 Related Records
`
`5.1 Related Compounds
`
`5.2 Substances
`
`5.2.1 Related Substances
`
`5.2.2 Substances by Category
`
`6 Chemical Vendors
`
`7 Patents
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 2
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 3 of 13
`
`7.1 Depositor-Supplied Patent Identifiers
`
`8 Classification
`
`8.1 Ontologies
`
`8.1.1 WIPO IPC
`
`9 Information Sources
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 3
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 4 of 13
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`1 2D Structure
`
` Search
`
` Download
`
` Get Image
`
` Magnify
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 4
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 5 of 13
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`2 3D Status
`
`Conformer generation is disallowed since MMFF94s unsupported element
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 5
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 6 of 13
`
`3 Names and Identifiers
`
`3.1 Computed Descriptors
`
`3.1.1 IUPAC Name
`
`4,4,6-trimethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]-1,3,2-dioxaborinane
`
` from PubChem
`
`3.1.2 InChI
`
`InChI=1S/C12H24B2O5/c1-9-7-11(3,4)17-13(15-9)19-14-16-10(2)8-12(5,6)18-14/h9-10H,7-8H2,1-6H3
` from PubChem
`
`3.1.3 InChI Key
`
`KUZYYSNLEIAJQJ-UHFFFAOYSA-N
`
`3.1.4 Canonical SMILES
`
`B1(OC(CC(O1)(C)C)C)OB2OC(CC(O2)(C)C)C
`
`3.2 Molecular Formula
`
`C H B O
`12
`24 2
`5
`
`3.3 Other Identifiers
`
`3.3.1 CAS
`
`14697-50-8
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
` from ChemIDplus, European Chemicals Agency - ECHA
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 6
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 7 of 13
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`3.3.2 EC Number
`
`238-749-2
`
`3.3.3 Wikipedia
`
`Title
`
`Description
`
`3.4 Synonyms
`
` from European Chemicals Agency - ECHA
`
`2,2'-oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`
`chemical compound
`
` from Wikipedia
`
`3.4.1 Depositor-Supplied Synonyms
`
`1. Borester 33
`2. Caswell No. 627
`3. 14697-50-8
`4. Hexyleneglycol boron anhydride
`5. hexyleneglycol biborate
`6. 2,2'-Oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`7. EINECS 238-749-2
`8. EPA Pesticide Chemical Code 012402
`9. BRN 1712941
`10. AI3-50502
`
`
`11. 1,3,2-Dioxaborinane, 2,2'-oxybis(4,4,6-trimethyl-
`12. 1,3,2-Dioxaborinane, 2,2'-oxybis[4,4,6-trimethyl-
`13. 4,4,6-trimethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]-1,3,2-dioxaborinane
`14. AC1L1VVG
`15. 4-01-00-02569 (Beilstein Handbook Reference)
`16. SCHEMBL941058
`17. DTXSID2034207
`18. AN-17427
`19. HE056129
`20. HE312453
`
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 7
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
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`Page 8 of 13
`
`4 Chemical and Physical Properties
`
`4.1 Computed Properties
`
`Property Name
`
`Molecular Weight
`
`Hydrogen Bond Donor Count
`
`Hydrogen Bond Acceptor Count
`
`Rotatable Bond Count
`
`Complexity
`
`CACTVS Substructure Key Fingerprint
`
`Topological Polar Surface Area
`
`Monoisotopic Mass
`
`Exact Mass
`
`Compound Is Canonicalized
`
`Formal Charge
`
`Heavy Atom Count
`
`Defined Atom Stereocenter Count
`
`Undefined Atom Stereocenter Count
`
`Defined Bond Stereocenter Count
`
`Undefined Bond Stereocenter Count
`
`Isotope Atom Count
`
`Covalently-Bonded Unit Count
`
`Property Value
`
`269.939 g/mol
`
`0
`
`5
`
`2
`
`293
`
`AAADceNwOAAAAAAAAAAAAAAAAAAAAAAAAAAk
`SAAAAAAAAAAAAAAIGgAAAAAADFSggAICAAAAA
`AAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAA
`AAFAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAA
`AAAAAAAA
`
`46.2 A^2
`
`270.181 g/mol
`
`270.181 g/mol
`
`true
`
`0
`
`19
`
`0
`
`2
`
`0
`
`0
`
`0
`
`1
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 8
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 9 of 13
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`5 Related Records
`
`5.1 Related Compounds
`
`Same Connectivity
`
`Same Parent, Connectivity
`
`Mixtures, Components, and
`Neutralized Forms
`
`4 records
`
`4 records
`
`1 record
`
`Similar Compounds
`
`19 records
`
`5.2 Substances
`
`5.2.1 Related Substances
`
`All
`
`Same
`
`Mixture
`
`25 records
`
`20 records
`
`5 records
`
`5.2.2 Substances by Category
`
`CLICK TO LOAD...
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 9
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 10 of 13
`
`6 Chemical Vendors
`
`CLICK TO LOAD...
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 10
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 11 of 13
`
`7 Patents
`
`7.1 Depositor-Supplied Patent Identifiers
`
`CLICK TO LOAD...
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 11
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 12 of 13
`
`8 Classification
`
`8.1 Ontologies
`
`8.1.1 WIPO IPC
`
`CLICK TO LOAD...
`
` from WIPO
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 12
`
`

`

`Borester 33 | C12H24B2O5 - PubChem
`
`Page 13 of 13
`
`9 Information Sources
`
`1. ChemIDplus /source/ChemIDplus
`2,2'-Oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`https://chem.nlm.nih.gov/chemidplus/sid/0014697508 https://chem.nlm.nih.gov/chemidplus/sid/0014697508
`
`2. European Chemicals Agency - ECHA /source/European Chemicals Agency - ECHA
`2,2'-oxybis[4,4,6-trimethyl-1,3,2-dioxaborinane]
`https://echa.europa.eu/ https://echa.europa.eu/
`
`3. Wikipedia /source/Wikipedia
`2,2'-oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`https://www.wikidata.org/wiki/Q27261940 https://www.wikidata.org/wiki/Q27261940
`
`4. PubChem
`Data deposited in or computed by PubChem
`https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov
`
`5. WIPO /source/WIPO
`International Patent Classification
`http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
`
`MYLAN - Ex. 1030, p. 13
`
`

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