2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

• CAS: 1056456-24-6
• Catalog Number: ACM1056456246
• Category: Other
• Molecular Weight: 286.1371
• Molecular Formula: C15H19BN2O3
• Synonyms: 2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• IUPAC Name: 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=NN=C(O3)C
• InChI Key: OXEIYXNIHXJZDF-UHFFFAOYSA-N
• Exact Mass: 286.14900
• H-Bond Acceptor: 5
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C15H19BN2O3.

What is the molecular weight of the compound?

The molecular weight of the compound is 286.14 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole.

What is the InChI code of the compound?

The InChI code of the compound is InChI=1S/C15H19BN2O3/c1-10-17-18-13(19-10)11-6-8-12(9-7-11)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3.

What is the InChIKey of the compound?

The InChIKey of the compound is OXEIYXNIHXJZDF-UHFFFAOYSA-N.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 5 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 2 rotatable bond counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 57.4Ų.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Downstream Synthesis Route 1

• 1056456-24-6
• 1276129-46-4

• 1276129-94-2

Reference: [1]Current Patent Assignee: ROCHE HOLDING AG - US2011/70190, 2011, A1
Location in patent: Page/Page column 34

* For details of the synthesis route, please refer to the original source to ensure accuracy.