Isoquinoline-5-boronic acid

• CAS: 371766-08-4
• Catalog Number: ACM371766084
• Category: Boronic Acids
• Molecular Weight: 172.98g/mol
• Molecular Formula: C9H8BNO2
• IUPAC Name: isoquinolin-5-ylboronic acid
• Canonical SMILES: B(C1=C2C=CN=CC2=CC=C1)(O)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
• InChI Key: XKEYHBLSCGBBGU-UHFFFAOYSA-N
• Complexity: 177
• Covalently-Bonded Unit Count: 1
• Exact Mass: 173.064809g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 13
• Monoisotopic Mass: 173.064809g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of Isoquinoline-5-boronic acid?

The molecular formula of Isoquinoline-5-boronic acid is C9H8BNO2.

What is the molecular weight of Isoquinoline-5-boronic acid?

The molecular weight of Isoquinoline-5-boronic acid is 172.98 g/mol.

What is the IUPAC name of Isoquinoline-5-boronic acid?

The IUPAC name of Isoquinoline-5-boronic acid is isoquinolin-5-ylboronic acid.

What is the InChI of Isoquinoline-5-boronic acid?

The InChI of Isoquinoline-5-boronic acid is InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H.

What is the InChIKey of Isoquinoline-5-boronic acid?

The InChIKey of Isoquinoline-5-boronic acid is XKEYHBLSCGBBGU-UHFFFAOYSA-N.

What is the canonical SMILES of Isoquinoline-5-boronic acid?

The canonical SMILES of Isoquinoline-5-boronic acid is B(C1=C2C=CN=CC2=CC=C1)(O)O.

What is the CAS number of Isoquinoline-5-boronic acid?

The CAS number of Isoquinoline-5-boronic acid is 371766-08-4.

What is the EC number of Isoquinoline-5-boronic acid?

The EC number of Isoquinoline-5-boronic acid is 640-196-0.

Is Isoquinoline-5-boronic acid a canonicalized compound?

Yes, Isoquinoline-5-boronic acid is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 34784-04-8

• 371766-08-4

Reference: [1] Patent: WO2005/72732, 2005, A1, . Location in patent: Page/Page column 61

Upstream Synthesis Route 2

• 34784-04-8
• 5419-55-6

• 371766-08-4

Reference: [1] Patent: EP2048133, 2009, A1, . Location in patent: Page/Page column 4

Upstream Synthesis Route 3

• 34784-04-8
• 121-43-7

• 371766-08-4

Reference: [1] Heterocycles, 2005, vol. 65, # 10, p. 2505 - 2511