Furan-3-boronic acid

• CAS: 55552-70-0
• Catalog Number: ACM55552700
• Category: Boronic Acids
• Molecular Weight: 111.89g/mol
• Molecular Formula: C4H5BO3
• IUPAC Name: furan-3-ylboronic acid
• Canonical SMILES: B(C1=COC=C1)(O)O
• InChI: InChI=1S/C4H5BO3/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
• InChI Key: CYEFKCRAAGLNHW-UHFFFAOYSA-N
• Complexity: 75.7
• Covalently-Bonded Unit Count: 1
• Exact Mass: 112.033174g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 8
• Monoisotopic Mass: 112.033174g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is furan-3-ylboronic acid.

What is the molecular formula of the compound?

The molecular formula of the compound is C4H5BO3.

What is the molecular weight of the compound?

The molecular weight of the compound is 111.89 g/mol.

What is the CAS number of the compound?

The CAS number of the compound is 55552-70-0.

What is the EC number of the compound?

The EC number of the compound is 672-302-6.

What is the InChIKey of the compound?

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

How many hydrogen bond donor counts are there in the compound?

The compound has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts are there in the compound?

The compound has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 53.6Ų.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 22037-28-1

• 55552-70-0

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 19, p. 4987 - 4993
[2] Medicinal Chemistry Research, 2002, vol. 11, # 2, p. 87 - 101
[3] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439

Upstream Synthesis Route 2

• 22037-28-1
• 5419-55-6

• 55552-70-0

Reference: [1] Heterocycles, 2010, vol. 80, # 1, p. 313 - 328

Upstream Synthesis Route 3

• 22037-28-1
• 13675-18-8

• 55552-70-0

Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1859 - 1863

Downstream Synthesis Route 1

• 6966-01-4
• 55552-70-0

• 113892-86-7

Reference: [1]Journal of Organic Chemistry,1988,vol. 53,p. 2052 - 2055
[2]Patent: US2011/306589,2011,A1 .Location in patent: Page/Page column 43
[3]Patent: WO2011/154327,2011,A1 .Location in patent: Page/Page column 112; 113
[4]Patent: WO2008/36272,2008,A1 .Location in patent: Page/Page column 47

Downstream Synthesis Route 2

• 55552-70-0
• 19752-61-5

• 127235-95-4

Reference: [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 2165 - 2173

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