Borofalan (10B)

C₉H₁₂BNO₄ — CID 15403084

About Borofalan (10B)

Borofalan (10B) (PubChem CID 15403084) has the molecular formula C₉H₁₂BNO₄ and a molecular weight of 209.01 g/mol. Its IUPAC name is 2-azaniumyl-3-(4-boronophenyl)propanoate.

Molecular Properties

• Compound Name: Borofalan (10B)
• PubChem CID: 15403084
• Molecular Formula: C₉H₁₂BNO₄
• Molecular Weight: 209.01 g/mol
• Exact Mass: 209.09
• IUPAC Name: 2-azaniumyl-3-(4-boronophenyl)propanoate
• SMILES: [NH3+]C(Cc1ccc(B(O)O)cc1)C(=O)[O-]
• InChI: InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
• InChIKey: NFIVJOSXJDORSP-UHFFFAOYSA-N
• XLogP: -3.73
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.01
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Borofalan (10B)?

The IUPAC name of Borofalan (10B) (CID 15403084) is 2-azaniumyl-3-(4-boronophenyl)propanoate.

What is the SMILES notation for Borofalan (10B)?

The canonical SMILES for Borofalan (10B) is [NH3+]C(Cc1ccc(B(O)O)cc1)C(=O)[O-].

What is the InChIKey of Borofalan (10B)?

The InChIKey is NFIVJOSXJDORSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13).

What are the key properties of Borofalan (10B)?

Borofalan (10B) has a molecular weight of 209.01 g/mol, XLogP of -3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Borofalan (10B) is sourced from PubChem (CID 15403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15403084 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5422 — approved-drug record (CC BY-SA 4.0)

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